7-methyl-5-sulfanyl-1-benzothiophen-3-ol

C9H8OS2 — CID 130821450

IUPAC7-methyl-5-sulfanyl-1-benzothiophen-3-ol
SMILESCc1cc(S)cc2c(O)csc12
InChIInChI=1S/C9H8OS2/c1-5-2-6(11)3-7-8(10)4-12-9(5)7/h2-4,10-11H,1H3
InChIKeyFVGKAFQUQIWLCZ-UHFFFAOYSA-N
MW196.30 g/mol
LogP3.20
Rot. Bonds

About 7-methyl-5-sulfanyl-1-benzothiophen-3-ol

7-methyl-5-sulfanyl-1-benzothiophen-3-ol (PubChem CID 130821450) has the molecular formula C9H8OS2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 7-methyl-5-sulfanyl-1-benzothiophen-3-ol.

Molecular Properties

Compound Name7-methyl-5-sulfanyl-1-benzothiophen-3-ol
PubChem CID130821450
Molecular FormulaC9H8OS2
Molecular Weight196.30 g/mol
Exact Mass196.00
IUPAC Name7-methyl-5-sulfanyl-1-benzothiophen-3-ol
SMILESCc1cc(S)cc2c(O)csc12
InChIInChI=1S/C9H8OS2/c1-5-2-6(11)3-7-8(10)4-12-9(5)7/h2-4,10-11H,1H3
InChIKeyFVGKAFQUQIWLCZ-UHFFFAOYSA-N
XLogP3.20
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540
5,7-dimethyl-1-benzothiophene-3-thiol
CID 130865916
5,7-dimethyl-1-benzothiophene-3,4-diol
CID 130033071
7-hydroxy-5-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130944004
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
5-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130826553
6-methyl-3-sulfanyl-1-benzothiophen-5-ol
CID 130821459
7-bromo-5-iodo-1-benzothiophen-3-ol
CID 130866058
6-chloro-7-sulfanyl-1-benzothiophen-3-ol
CID 130793067
4-(2,6-dimethyl-4-sulfanylphenyl)-3,5-dimethylbenzenethiol
CID 57481256
1-benzothiophene-3,7-diol
CID 91345161
7-(difluoromethyl)-1-benzothiophene-3,5-diol
CID 131031223

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-sulfanyl-1-benzothiophen-3-ol?
The IUPAC name of 7-methyl-5-sulfanyl-1-benzothiophen-3-ol (CID 130821450) is 7-methyl-5-sulfanyl-1-benzothiophen-3-ol.
What is the SMILES notation for 7-methyl-5-sulfanyl-1-benzothiophen-3-ol?
The canonical SMILES for 7-methyl-5-sulfanyl-1-benzothiophen-3-ol is Cc1cc(S)cc2c(O)csc12.
What is the InChIKey of 7-methyl-5-sulfanyl-1-benzothiophen-3-ol?
The InChIKey is FVGKAFQUQIWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS2/c1-5-2-6(11)3-7-8(10)4-12-9(5)7/h2-4,10-11H,1H3.
What are the key properties of 7-methyl-5-sulfanyl-1-benzothiophen-3-ol?
7-methyl-5-sulfanyl-1-benzothiophen-3-ol has a molecular weight of 196.30 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-sulfanyl-1-benzothiophen-3-ol is sourced from PubChem (CID 130821450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).