(5-methyl-1-benzofuran-2-yl)methanethiol

C10H10OS — CID 117185273

IUPAC(5-methyl-1-benzofuran-2-yl)methanethiol
SMILESCc1ccc2oc(CS)cc2c1
InChIInChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-12)11-10/h2-5,12H,6H2,1H3
InChIKeyWRQWHOREUFRJBA-UHFFFAOYSA-N
MW178.26 g/mol
LogP3.17
Rot. Bonds1

About (5-methyl-1-benzofuran-2-yl)methanethiol

(5-methyl-1-benzofuran-2-yl)methanethiol (PubChem CID 117185273) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is (5-methyl-1-benzofuran-2-yl)methanethiol.

Molecular Properties

Compound Name(5-methyl-1-benzofuran-2-yl)methanethiol
PubChem CID117185273
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name(5-methyl-1-benzofuran-2-yl)methanethiol
SMILESCc1ccc2oc(CS)cc2c1
InChIInChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-12)11-10/h2-5,12H,6H2,1H3
InChIKeyWRQWHOREUFRJBA-UHFFFAOYSA-N
XLogP3.17
TPSA13.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 82504583
2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid
CID 117195137
N-[(5-methyl-1-benzofuran-2-yl)methyl]aniline
CID 55013176
2-[(3-methoxyphenoxy)methyl]-5-methyl-1-benzofuran
CID 117185258
2-methyl-3-(5-methyl-1-benzofuran-2-yl)-N-propan-2-ylpropan-1-amine
CID 114733537
5-methyl-2-[(5-methyl-1-benzofuran-2-yl)diselanyl]-1-benzofuran
CID 12031580
N,5-dimethyl-1-benzofuran-2-amine
CID 123740126
1-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440376
N-ethyl-1-(5-methyl-1-benzofuran-2-yl)hexan-3-amine
CID 114733401
2-fluoro-N-[(5-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 167840729
1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfanylethanamine
CID 114728409
N-[(5-methyl-1-benzofuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 55013130

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-benzofuran-2-yl)methanethiol?
The IUPAC name of (5-methyl-1-benzofuran-2-yl)methanethiol (CID 117185273) is (5-methyl-1-benzofuran-2-yl)methanethiol.
What is the SMILES notation for (5-methyl-1-benzofuran-2-yl)methanethiol?
The canonical SMILES for (5-methyl-1-benzofuran-2-yl)methanethiol is Cc1ccc2oc(CS)cc2c1.
What is the InChIKey of (5-methyl-1-benzofuran-2-yl)methanethiol?
The InChIKey is WRQWHOREUFRJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-12)11-10/h2-5,12H,6H2,1H3.
What are the key properties of (5-methyl-1-benzofuran-2-yl)methanethiol?
(5-methyl-1-benzofuran-2-yl)methanethiol has a molecular weight of 178.26 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-benzofuran-2-yl)methanethiol is sourced from PubChem (CID 117185273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).