4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol

C9H9NS3 — CID 130788876

IUPAC4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol
SMILESCSc1csc2ccc(S)c(N)c12
InChIInChI=1S/C9H9NS3/c1-12-7-4-13-6-3-2-5(11)9(10)8(6)7/h2-4,11H,10H2,1H3
InChIKeySFCOFWMUKUENQK-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.49
Rot. Bonds1

About 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol

4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol (PubChem CID 130788876) has the molecular formula C9H9NS3 and a molecular weight of 227.38 g/mol. Its IUPAC name is 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol
PubChem CID130788876
Molecular FormulaC9H9NS3
Molecular Weight227.38 g/mol
Exact Mass226.99
IUPAC Name4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol
SMILESCSc1csc2ccc(S)c(N)c12
InChIInChI=1S/C9H9NS3/c1-12-7-4-13-6-3-2-5(11)9(10)8(6)7/h2-4,11H,10H2,1H3
InChIKeySFCOFWMUKUENQK-UHFFFAOYSA-N
XLogP3.49
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol?
The IUPAC name of 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol (CID 130788876) is 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol.
What is the SMILES notation for 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol?
The canonical SMILES for 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol is CSc1csc2ccc(S)c(N)c12.
What is the InChIKey of 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol?
The InChIKey is SFCOFWMUKUENQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS3/c1-12-7-4-13-6-3-2-5(11)9(10)8(6)7/h2-4,11H,10H2,1H3.
What are the key properties of 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol?
4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol has a molecular weight of 227.38 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylsulfanyl-1-benzothiophene-5-thiol is sourced from PubChem (CID 130788876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).