2-bromo-6-chloro-1-benzothiophene-3-carbonitrile

C9H3BrClNS — CID 131053408

IUPAC2-bromo-6-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Br)sc2cc(Cl)ccc12
InChIInChI=1S/C9H3BrClNS/c10-9-7(4-12)6-2-1-5(11)3-8(6)13-9/h1-3H
InChIKeyOOPDFHZWWJHEGY-UHFFFAOYSA-N
MW272.55 g/mol
LogP4.19
Rot. Bonds

About 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile

2-bromo-6-chloro-1-benzothiophene-3-carbonitrile (PubChem CID 131053408) has the molecular formula C9H3BrClNS and a molecular weight of 272.55 g/mol. Its IUPAC name is 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-6-chloro-1-benzothiophene-3-carbonitrile
PubChem CID131053408
Molecular FormulaC9H3BrClNS
Molecular Weight272.55 g/mol
Exact Mass270.89
IUPAC Name2-bromo-6-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Br)sc2cc(Cl)ccc12
InChIInChI=1S/C9H3BrClNS/c10-9-7(4-12)6-2-1-5(11)3-8(6)13-9/h1-3H
InChIKeyOOPDFHZWWJHEGY-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromothiophene-3,4-dicarbonitrile
CID 59523037
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
2-bromo-5-ethyl-1-benzothiophene-3-carbonitrile
CID 130884808
3-bromo-6-chloro-1-benzothiophene-2-carbaldehyde
CID 84743299
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
7-chloro-2-sulfanylthiochromen-4-one
CID 11172237
3,6-dichloro-2-iodo-1-benzothiophene
CID 131138112
2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile
CID 11311732
6-chloro-3-methoxy-1-benzothiophene-2-thiol
CID 130870490
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
3,6-dichloro-2-methyl-1-benzothiophene;ethane
CID 144669158
4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
CID 130885303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile (CID 131053408) is 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile is N#Cc1c(Br)sc2cc(Cl)ccc12.
What is the InChIKey of 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile?
The InChIKey is OOPDFHZWWJHEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClNS/c10-9-7(4-12)6-2-1-5(11)3-8(6)13-9/h1-3H.
What are the key properties of 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile?
2-bromo-6-chloro-1-benzothiophene-3-carbonitrile has a molecular weight of 272.55 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131053408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).