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Benzothiophene

Athanor · official

C8H6S · 134.2 g/mol

IUPAC name: 1-benzothiophene

Also called thianaphthene, benzo[b]thiophene

Rings
Open in Athanor
The structure of Benzothiophene
Drawn from its SMILES with RDKit
Harmful or irritantEnvironmental hazardWarningHarmful if swallowed · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name
1-benzothiophene
Synonyms
thianaphthene, benzo[b]thiophene, Benzo[b]thiophene
+ 35 more

Thianaphthene, 1-Benzothiophene, Benzothiofuran, Thionaphthene, 1-Thiaindene, Thianaphtene, Thianaphthen, BENZO(B)THIOPHENE, Benzothiophen, NSC-47196, DTXSID2052736, 073790YQ2G, CHEBI:35858, RefChem:118685, DTXCID9031276, CHEBI:35857, 202-395-7, 1-benzothiophen, 2,3-Benzothiophene, Benzothiophene-5-D, NSC 47196, Brexpiprazole Impurity 22, CHEMBL87112, C8H6S, Thianaftene, MFCD00005864, thionaphthen, Thianapthene, UNII-073790YQ2G, hydrobenzothiophene, benzo[b]-thiophene, EINECS 202-395-7, Thianaphthene, 95%, Thianaphthene, 98%, AI3-15523

Molecular formula
C8H6S
Empirical formula
C8H6S
Molecular weight
134.2 g/mol
Exact mass
134.01902
CAS number
95-15-8
PubChem CID
7221
Canonical SMILES
C1=CC=C2C(=C1)C=CS2
Isomeric SMILES
C1=CC=C2C(=C1)C=CS2
InChI
InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey
FCEHBMOGCRZNNI-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
9
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
0
TPSA (Ų)
0 computed here · PubChem 28.2
Formal charge
0
XLogP3
3.1 PubChem
Complexity
101 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C71.60%
  • H4.51%
  • S23.89%

Isotope pattern

100%134.0199.5%135.0224.9%136.016137.018

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
2.9 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.24 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.77 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 134.2
  • log P ≤ 5 (Crippen): 2.9
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 52 company reports to ECHA. Source [1].

  • Harmful or irritant
  • Environmental hazard
  • H302Harmful if swallowed (98.1% of reports)
  • H411Toxic to aquatic life with long lasting effects (88.5% of reports)

Precautionary statements: P264, P270, P273, P301+P317, P330, P391, P501

Safety data sheets on the supplier’s page: Matrix Scientific, MuseChem, BLD Pharm.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. [5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  6. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  7. ·Literature on PubChem

Data last updated 2026-10-14.