1-benzothiophene-2-thiol

C8H6S2 — CID 11073791

IUPAC1-benzothiophene-2-thiol
SMILESSc1cc2ccccc2s1
InChIInChI=1S/C8H6S2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,9H
InChIKeyDODWVZSLOOEOKB-UHFFFAOYSA-N
MW166.27 g/mol
LogP3.19
Rot. Bonds

About 1-benzothiophene-2-thiol

1-benzothiophene-2-thiol (PubChem CID 11073791) has the molecular formula C8H6S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-benzothiophene-2-thiol.

Molecular Properties

Compound Name1-benzothiophene-2-thiol
PubChem CID11073791
Molecular FormulaC8H6S2
Molecular Weight166.27 g/mol
Exact Mass165.99
IUPAC Name1-benzothiophene-2-thiol
SMILESSc1cc2ccccc2s1
InChIInChI=1S/C8H6S2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,9H
InChIKeyDODWVZSLOOEOKB-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene-2-thiol?
The IUPAC name of 1-benzothiophene-2-thiol (CID 11073791) is 1-benzothiophene-2-thiol.
What is the SMILES notation for 1-benzothiophene-2-thiol?
The canonical SMILES for 1-benzothiophene-2-thiol is Sc1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophene-2-thiol?
The InChIKey is DODWVZSLOOEOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,9H.
What are the key properties of 1-benzothiophene-2-thiol?
1-benzothiophene-2-thiol has a molecular weight of 166.27 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene-2-thiol is sourced from PubChem (CID 11073791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).