(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol

C9H9NOS2 — CID 130955601

IUPAC(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
SMILESNc1ccc(CO)c2c(S)csc12
InChIInChI=1S/C9H9NOS2/c10-6-2-1-5(3-11)8-7(12)4-13-9(6)8/h1-2,4,11-12H,3,10H2
InChIKeyMEFLGBZQSBYRMI-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.26
Rot. Bonds1

About (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol

(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol (PubChem CID 130955601) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol.

Molecular Properties

Compound Name(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
PubChem CID130955601
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
SMILESNc1ccc(CO)c2c(S)csc12
InChIInChI=1S/C9H9NOS2/c10-6-2-1-5(3-11)8-7(12)4-13-9(6)8/h1-2,4,11-12H,3,10H2
InChIKeyMEFLGBZQSBYRMI-UHFFFAOYSA-N
XLogP2.26
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol?
The IUPAC name of (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol (CID 130955601) is (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol.
What is the SMILES notation for (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol?
The canonical SMILES for (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol is Nc1ccc(CO)c2c(S)csc12.
What is the InChIKey of (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol?
The InChIKey is MEFLGBZQSBYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c10-6-2-1-5(3-11)8-7(12)4-13-9(6)8/h1-2,4,11-12H,3,10H2.
What are the key properties of (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol?
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol has a molecular weight of 211.31 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol is sourced from PubChem (CID 130955601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).