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

C9H8OS2 — CID 130821459

IUPAC6-methyl-3-sulfanyl-1-benzothiophen-5-ol
SMILESCc1cc2scc(S)c2cc1O
InChIInChI=1S/C9H8OS2/c1-5-2-9-6(3-7(5)10)8(11)4-12-9/h2-4,10-11H,1H3
InChIKeyDMAYTLLBRQEJJQ-UHFFFAOYSA-N
MW196.30 g/mol
LogP3.20
Rot. Bonds

About 6-methyl-3-sulfanyl-1-benzothiophen-5-ol

6-methyl-3-sulfanyl-1-benzothiophen-5-ol (PubChem CID 130821459) has the molecular formula C9H8OS2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 6-methyl-3-sulfanyl-1-benzothiophen-5-ol.

Molecular Properties

Compound Name6-methyl-3-sulfanyl-1-benzothiophen-5-ol
PubChem CID130821459
Molecular FormulaC9H8OS2
Molecular Weight196.30 g/mol
Exact Mass196.00
IUPAC Name6-methyl-3-sulfanyl-1-benzothiophen-5-ol
SMILESCc1cc2scc(S)c2cc1O
InChIInChI=1S/C9H8OS2/c1-5-2-9-6(3-7(5)10)8(11)4-12-9/h2-4,10-11H,1H3
InChIKeyDMAYTLLBRQEJJQ-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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-benzothiophene-3-thiol
CID 142071872
3-methoxy-5-methyl-1-benzothiophen-6-ol
CID 131080839
6-chloro-3-methyl-1-benzothiophen-5-ol
CID 13085745
6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol
CID 131033947
5,7-dimethyl-1-benzothiophene-3-thiol
CID 130865916
5-ethyl-3-methyl-1-benzothiophen-6-ol
CID 131197632
3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130885122
5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
CID 131146110
7-methyl-5-sulfanyl-1-benzothiophen-3-ol
CID 130821450
2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol
CID 159707765
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol
CID 130827061
2,6-dimethyl-1,3-benzothiazol-5-ol
CID 126677405

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-sulfanyl-1-benzothiophen-5-ol?
The IUPAC name of 6-methyl-3-sulfanyl-1-benzothiophen-5-ol (CID 130821459) is 6-methyl-3-sulfanyl-1-benzothiophen-5-ol.
What is the SMILES notation for 6-methyl-3-sulfanyl-1-benzothiophen-5-ol?
The canonical SMILES for 6-methyl-3-sulfanyl-1-benzothiophen-5-ol is Cc1cc2scc(S)c2cc1O.
What is the InChIKey of 6-methyl-3-sulfanyl-1-benzothiophen-5-ol?
The InChIKey is DMAYTLLBRQEJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS2/c1-5-2-9-6(3-7(5)10)8(11)4-12-9/h2-4,10-11H,1H3.
What are the key properties of 6-methyl-3-sulfanyl-1-benzothiophen-5-ol?
6-methyl-3-sulfanyl-1-benzothiophen-5-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 6-methyl-3-sulfanyl-1-benzothiophen-5-ol is sourced from PubChem (CID 130821459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).