3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine

C9H8ClNS2 — CID 131080286

IUPAC3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine
SMILESCSc1sc2cc(N)ccc2c1Cl
InChIInChI=1S/C9H8ClNS2/c1-12-9-8(10)6-3-2-5(11)4-7(6)13-9/h2-4H,11H2,1H3
InChIKeyXLGARQBAUCXVGQ-UHFFFAOYSA-N
MW229.76 g/mol
LogP3.86
Rot. Bonds1

About 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine

3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine (PubChem CID 131080286) has the molecular formula C9H8ClNS2 and a molecular weight of 229.76 g/mol. Its IUPAC name is 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine.

Molecular Properties

Compound Name3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine
PubChem CID131080286
Molecular FormulaC9H8ClNS2
Molecular Weight229.76 g/mol
Exact Mass228.98
IUPAC Name3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine
SMILESCSc1sc2cc(N)ccc2c1Cl
InChIInChI=1S/C9H8ClNS2/c1-12-9-8(10)6-3-2-5(11)4-7(6)13-9/h2-4H,11H2,1H3
InChIKeyXLGARQBAUCXVGQ-UHFFFAOYSA-N
XLogP3.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene
CID 130884787
2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
CID 131080327
dibenzothiophene-2,3,7-triamine
CID 166974357
6-amino-2-fluoro-1-benzothiophene-3-thiol
CID 130816565
7-chlorodibenzothiophen-2-amine
CID 21439881
6-amino-3-bromo-1-benzothiophen-2-ol
CID 130854983
2-methyl-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130816730
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
6-methylsulfanyl-1-benzothiophene-2,3-diamine
CID 131031250
[1]benzothiolo[2,3-c]pyridin-7-amine
CID 118861170
2-(bromomethyl)-1-benzothiophene-3,6-diamine
CID 131030880
6-(bromomethyl)-3-fluoro-2-methylsulfanyl-1-benzothiophene
CID 130870517

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine?
The IUPAC name of 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine (CID 131080286) is 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine.
What is the SMILES notation for 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine?
The canonical SMILES for 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine is CSc1sc2cc(N)ccc2c1Cl.
What is the InChIKey of 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine?
The InChIKey is XLGARQBAUCXVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS2/c1-12-9-8(10)6-3-2-5(11)4-7(6)13-9/h2-4H,11H2,1H3.
What are the key properties of 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine?
3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine has a molecular weight of 229.76 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine is sourced from PubChem (CID 131080286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).