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

C9H8BrNS2 — CID 131080327

IUPAC2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
SMILESCSc1c(Br)sc2cc(N)ccc12
InChIInChI=1S/C9H8BrNS2/c1-12-8-6-3-2-5(11)4-7(6)13-9(8)10/h2-4H,11H2,1H3
InChIKeyOYYKYCRRQFZEQW-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.97
Rot. Bonds1

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

2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine (PubChem CID 131080327) has the molecular formula C9H8BrNS2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine.

Molecular Properties

Compound Name2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
PubChem CID131080327
Molecular FormulaC9H8BrNS2
Molecular Weight274.21 g/mol
Exact Mass272.93
IUPAC Name2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine
SMILESCSc1c(Br)sc2cc(N)ccc12
InChIInChI=1S/C9H8BrNS2/c1-12-8-6-3-2-5(11)4-7(6)13-9(8)10/h2-4H,11H2,1H3
InChIKeyOYYKYCRRQFZEQW-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.97
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-amino-2-fluoro-1-benzothiophene-3-thiol
CID 130816565
3-chloro-2-methylsulfanyl-1-benzothiophen-6-amine
CID 131080286
2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
CID 131091577
2-(6-amino-2-bromo-1-benzothiophen-3-yl)acetonitrile
CID 131033952
6-amino-3-bromo-1-benzothiophen-2-ol
CID 130854983
6-iodo-3-methylsulfanyl-1-benzothiophen-2-amine
CID 130988040
dibenzothiophene-2,3,7-triamine
CID 166974357
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
6-fluoro-2-methyl-3-methylsulfanyl-1-benzothiophene
CID 130854586
2-(bromomethyl)-1-benzothiophene-3,6-diamine
CID 131030880
[1]benzothiolo[2,3-c]pyridin-7-amine
CID 118861170
2-amino-4-methylsulfanyl-1-benzothiophene-5-thiol
CID 130788782

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
The IUPAC name of 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine (CID 131080327) is 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine.
What is the SMILES notation for 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
The canonical SMILES for 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine is CSc1c(Br)sc2cc(N)ccc12.
What is the InChIKey of 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
The InChIKey is OYYKYCRRQFZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS2/c1-12-8-6-3-2-5(11)4-7(6)13-9(8)10/h2-4H,11H2,1H3.
What are the key properties of 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine?
2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine has a molecular weight of 274.21 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylsulfanyl-1-benzothiophen-6-amine is sourced from PubChem (CID 131080327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).