3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol

C9H8OS3 — CID 130821591

IUPAC3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol
SMILESCSc1csc2c(S)c(O)ccc12
InChIInChI=1S/C9H8OS3/c1-12-7-4-13-9-5(7)2-3-6(10)8(9)11/h2-4,10-11H,1H3
InChIKeyCTSBEKSAGGLLOU-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.62
Rot. Bonds1

About 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol

3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol (PubChem CID 130821591) has the molecular formula C9H8OS3 and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol
PubChem CID130821591
Molecular FormulaC9H8OS3
Molecular Weight228.36 g/mol
Exact Mass227.97
IUPAC Name3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol
SMILESCSc1csc2c(S)c(O)ccc12
InChIInChI=1S/C9H8OS3/c1-12-7-4-13-9-5(7)2-3-6(10)8(9)11/h2-4,10-11H,1H3
InChIKeyCTSBEKSAGGLLOU-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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol (CID 130821591) is 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol is CSc1csc2c(S)c(O)ccc12.
What is the InChIKey of 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol?
The InChIKey is CTSBEKSAGGLLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS3/c1-12-7-4-13-9-5(7)2-3-6(10)8(9)11/h2-4,10-11H,1H3.
What are the key properties of 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol?
3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-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 3-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 130821591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).