2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol

C10H10S3 — CID 130913392

IUPAC2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol
SMILESCSc1c(C)sc2ccc(S)cc12
InChIInChI=1S/C10H10S3/c1-6-10(12-2)8-5-7(11)3-4-9(8)13-6/h3-5,11H,1-2H3
InChIKeyNBRJGKYTCWNSQE-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.22
Rot. Bonds1

About 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol

2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol (PubChem CID 130913392) has the molecular formula C10H10S3 and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol
PubChem CID130913392
Molecular FormulaC10H10S3
Molecular Weight226.39 g/mol
Exact Mass225.99
IUPAC Name2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol
SMILESCSc1c(C)sc2ccc(S)cc12
InChIInChI=1S/C10H10S3/c1-6-10(12-2)8-5-7(11)3-4-9(8)13-6/h3-5,11H,1-2H3
InChIKeyNBRJGKYTCWNSQE-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol?
The IUPAC name of 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol (CID 130913392) is 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol?
The canonical SMILES for 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol is CSc1c(C)sc2ccc(S)cc12.
What is the InChIKey of 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol?
The InChIKey is NBRJGKYTCWNSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S3/c1-6-10(12-2)8-5-7(11)3-4-9(8)13-6/h3-5,11H,1-2H3.
What are the key properties of 2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol?
2-methyl-3-methylsulfanyl-1-benzothiophene-5-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-3-methylsulfanyl-1-benzothiophene-5-thiol is sourced from PubChem (CID 130913392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).