2-methyl-1-benzofuran-6-thiol

C9H8OS — CID 142143307

IUPAC2-methyl-1-benzofuran-6-thiol
SMILESCc1cc2ccc(S)cc2o1
InChIInChI=1S/C9H8OS/c1-6-4-7-2-3-8(11)5-9(7)10-6/h2-5,11H,1H3
InChIKeyZCVSKXNQXNSBPB-UHFFFAOYSA-N
MW164.23 g/mol
LogP3.03
Rot. Bonds

About 2-methyl-1-benzofuran-6-thiol

2-methyl-1-benzofuran-6-thiol (PubChem CID 142143307) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-methyl-1-benzofuran-6-thiol.

Molecular Properties

Compound Name2-methyl-1-benzofuran-6-thiol
PubChem CID142143307
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name2-methyl-1-benzofuran-6-thiol
SMILESCc1cc2ccc(S)cc2o1
InChIInChI=1S/C9H8OS/c1-6-4-7-2-3-8(11)5-9(7)10-6/h2-5,11H,1H3
InChIKeyZCVSKXNQXNSBPB-UHFFFAOYSA-N
XLogP3.03
TPSA13.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 53.03
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 2-methyl-1-benzofuran-6-thiol?
The IUPAC name of 2-methyl-1-benzofuran-6-thiol (CID 142143307) is 2-methyl-1-benzofuran-6-thiol.
What is the SMILES notation for 2-methyl-1-benzofuran-6-thiol?
The canonical SMILES for 2-methyl-1-benzofuran-6-thiol is Cc1cc2ccc(S)cc2o1.
What is the InChIKey of 2-methyl-1-benzofuran-6-thiol?
The InChIKey is ZCVSKXNQXNSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c1-6-4-7-2-3-8(11)5-9(7)10-6/h2-5,11H,1H3.
What are the key properties of 2-methyl-1-benzofuran-6-thiol?
2-methyl-1-benzofuran-6-thiol has a molecular weight of 164.23 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-benzofuran-6-thiol is sourced from PubChem (CID 142143307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).