2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol

C10H10S3 — CID 131057231

IUPAC2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol
SMILESCSc1cccc2sc(C)c(S)c12
InChIInChI=1S/C10H10S3/c1-6-10(11)9-7(12-2)4-3-5-8(9)13-6/h3-5,11H,1-2H3
InChIKeyJWMJFVFZPUQZTC-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.22
Rot. Bonds1

About 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol

2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol (PubChem CID 131057231) has the molecular formula C10H10S3 and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol
PubChem CID131057231
Molecular FormulaC10H10S3
Molecular Weight226.39 g/mol
Exact Mass225.99
IUPAC Name2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol
SMILESCSc1cccc2sc(C)c(S)c12
InChIInChI=1S/C10H10S3/c1-6-10(11)9-7(12-2)4-3-5-8(9)13-6/h3-5,11H,1-2H3
InChIKeyJWMJFVFZPUQZTC-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 131001454
3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130878594
2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130821354
2,3-dimethyl-7-methylsulfanyl-1-benzothiophene
CID 131075805
3-bromo-11-methyl-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaene
CID 88934784
3-bromo-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 130941940
azane;2-methyl-1,3-bis(methylsulfanyl)benzene
CID 18755719
1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene
CID 15195497
3-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130971332
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757
2,4-difluoro-1-benzothiophene-3-thiol
CID 130971711
3-methyl-4-methylsulfanylthiophene-2-thiol
CID 57311847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol?
The IUPAC name of 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol (CID 131057231) is 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol?
The canonical SMILES for 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol is CSc1cccc2sc(C)c(S)c12.
What is the InChIKey of 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol?
The InChIKey is JWMJFVFZPUQZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S3/c1-6-10(11)9-7(12-2)4-3-5-8(9)13-6/h3-5,11H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol?
2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol has a molecular weight of 226.39 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol is sourced from PubChem (CID 131057231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).