(6-amino-1-benzothiophen-3-yl)methanethiol

C9H9NS2 — CID 117178186

IUPAC(6-amino-1-benzothiophen-3-yl)methanethiol
SMILESNc1ccc2c(CS)csc2c1
InChIInChI=1S/C9H9NS2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,11H,4,10H2
InChIKeyASUXDFNZTIOUQS-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.91
Rot. Bonds1

About (6-amino-1-benzothiophen-3-yl)methanethiol

(6-amino-1-benzothiophen-3-yl)methanethiol (PubChem CID 117178186) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is (6-amino-1-benzothiophen-3-yl)methanethiol.

Molecular Properties

Compound Name(6-amino-1-benzothiophen-3-yl)methanethiol
PubChem CID117178186
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name(6-amino-1-benzothiophen-3-yl)methanethiol
SMILESNc1ccc2c(CS)csc2c1
InChIInChI=1S/C9H9NS2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,11H,4,10H2
InChIKeyASUXDFNZTIOUQS-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-amino-1-benzothiophen-3-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Dibenzothiophenamine
CID 425122
2-Dibenzothiophenamine
CID 298442
4-(Thiophen-2-yl)aniline
CID 1072474
4-(Benzo[b]thiophen-2-yl)aniline
CID 4127352
6-Amino-2-sulfamoylbenzo[b]thiophene
CID 13922891
1-Benzothiophen-6-amine
CID 220591
Benzo(b)thiophen-4-ylamine
CID 298484
2,3-Dihydro-1-benzothiophen-6-amine
CID 12536636
Benzo(b)thiophen-5-amine
CID 288032
4-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]aniline
CID 53330119
4-Dibenzothiophenamine
CID 153389
4-(Thiophen-3-yl)aniline
CID 4130336

Frequently Asked Questions

What is the IUPAC name of (6-amino-1-benzothiophen-3-yl)methanethiol?
The IUPAC name of (6-amino-1-benzothiophen-3-yl)methanethiol (CID 117178186) is (6-amino-1-benzothiophen-3-yl)methanethiol.
What is the SMILES notation for (6-amino-1-benzothiophen-3-yl)methanethiol?
The canonical SMILES for (6-amino-1-benzothiophen-3-yl)methanethiol is Nc1ccc2c(CS)csc2c1.
What is the InChIKey of (6-amino-1-benzothiophen-3-yl)methanethiol?
The InChIKey is ASUXDFNZTIOUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,11H,4,10H2.
What are the key properties of (6-amino-1-benzothiophen-3-yl)methanethiol?
(6-amino-1-benzothiophen-3-yl)methanethiol has a molecular weight of 195.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1-benzothiophen-3-yl)methanethiol is sourced from PubChem (CID 117178186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).