2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile

C10H6BrNS2 — CID 130969968

IUPAC2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(S)csc2c1Br
InChIInChI=1S/C10H6BrNS2/c11-9-6(3-4-12)1-2-7-8(13)5-14-10(7)9/h1-2,5,13H,3H2
InChIKeyQHPKKWFXXAWSOH-UHFFFAOYSA-N
MW284.20 g/mol
LogP4.02
Rot. Bonds1

About 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile

2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile (PubChem CID 130969968) has the molecular formula C10H6BrNS2 and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
PubChem CID130969968
Molecular FormulaC10H6BrNS2
Molecular Weight284.20 g/mol
Exact Mass282.91
IUPAC Name2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
SMILESN#CCc1ccc2c(S)csc2c1Br
InChIInChI=1S/C10H6BrNS2/c11-9-6(3-4-12)1-2-7-8(13)5-14-10(7)9/h1-2,5,13H,3H2
InChIKeyQHPKKWFXXAWSOH-UHFFFAOYSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130941182
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130885308
(7-fluoro-3-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131000562
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
CID 130883941
2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 131197608
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
The IUPAC name of 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile (CID 130969968) is 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile.
What is the SMILES notation for 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
The canonical SMILES for 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile is N#CCc1ccc2c(S)csc2c1Br.
What is the InChIKey of 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
The InChIKey is QHPKKWFXXAWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNS2/c11-9-6(3-4-12)1-2-7-8(13)5-14-10(7)9/h1-2,5,13H,3H2.
What are the key properties of 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile?
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile has a molecular weight of 284.20 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile is sourced from PubChem (CID 130969968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).