2H-1-benzothiophene-4-thione

C8H6S2 — CID 134890225

IUPAC2H-1-benzothiophene-4-thione
SMILESS=C1C=CC=C2SCC=C12
InChIInChI=1S/C8H6S2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-4H,5H2
InChIKeyOMVWRYOOCMDGOD-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.48
Rot. Bonds

About 2H-1-benzothiophene-4-thione

2H-1-benzothiophene-4-thione (PubChem CID 134890225) has the molecular formula C8H6S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2H-1-benzothiophene-4-thione.

Molecular Properties

Compound Name2H-1-benzothiophene-4-thione
PubChem CID134890225
Molecular FormulaC8H6S2
Molecular Weight166.27 g/mol
Exact Mass165.99
IUPAC Name2H-1-benzothiophene-4-thione
SMILESS=C1C=CC=C2SCC=C12
InChIInChI=1S/C8H6S2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-4H,5H2
InChIKeyOMVWRYOOCMDGOD-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-1-benzothiophene-4-thione?
The IUPAC name of 2H-1-benzothiophene-4-thione (CID 134890225) is 2H-1-benzothiophene-4-thione.
What is the SMILES notation for 2H-1-benzothiophene-4-thione?
The canonical SMILES for 2H-1-benzothiophene-4-thione is S=C1C=CC=C2SCC=C12.
What is the InChIKey of 2H-1-benzothiophene-4-thione?
The InChIKey is OMVWRYOOCMDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-4H,5H2.
What are the key properties of 2H-1-benzothiophene-4-thione?
2H-1-benzothiophene-4-thione has a molecular weight of 166.27 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1-benzothiophene-4-thione is sourced from PubChem (CID 134890225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).