6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol

C9H8OS3 — CID 130941211

IUPAC6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol
SMILESCSc1ccc2c(S)c(O)sc2c1
InChIInChI=1S/C9H8OS3/c1-12-5-2-3-6-7(4-5)13-9(10)8(6)11/h2-4,10-11H,1H3
InChIKeyWBAXVTUWYQRAOX-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.62
Rot. Bonds1

About 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol

6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol (PubChem CID 130941211) has the molecular formula C9H8OS3 and a molecular weight of 228.36 g/mol. Its IUPAC name is 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol.

Molecular Properties

Compound Name6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol
PubChem CID130941211
Molecular FormulaC9H8OS3
Molecular Weight228.36 g/mol
Exact Mass227.97
IUPAC Name6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol
SMILESCSc1ccc2c(S)c(O)sc2c1
InChIInChI=1S/C9H8OS3/c1-12-5-2-3-6-7(4-5)13-9(10)8(6)11/h2-4,10-11H,1H3
InChIKeyWBAXVTUWYQRAOX-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-sulfanyl-1-benzothiophen-2-ol
CID 130961928
6-methylsulfanyl-1-benzothiophene-2,3-diamine
CID 131031250
2-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 130884457
5-methylsulfanyl-3-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130951863
2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol
CID 131014707
(2-fluoro-5-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 131124486
6-amino-2-fluoro-1-benzothiophene-3-thiol
CID 130816565
6-methylsulfanyl-1H-indole-3-thiol
CID 135201040
(3-methyl-5-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 131197439
(3-fluoro-5-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 130827118
4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122803
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol?
The IUPAC name of 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol (CID 130941211) is 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol.
What is the SMILES notation for 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol?
The canonical SMILES for 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol is CSc1ccc2c(S)c(O)sc2c1.
What is the InChIKey of 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol?
The InChIKey is WBAXVTUWYQRAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS3/c1-12-5-2-3-6-7(4-5)13-9(10)8(6)11/h2-4,10-11H,1H3.
What are the key properties of 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol?
6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol has a molecular weight of 228.36 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol is sourced from PubChem (CID 130941211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).