2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile

C10H6BrNS2 — CID 131218608

IUPAC2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc2cc(Br)sc2cc1S
InChIInChI=1S/C10H6BrNS2/c11-10-4-7-3-6(1-2-12)8(13)5-9(7)14-10/h3-5,13H,1H2
InChIKeyAOBHXICCJPOCLZ-UHFFFAOYSA-N
MW284.20 g/mol
LogP4.02
Rot. Bonds1

About 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile

2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile (PubChem CID 131218608) has the molecular formula C10H6BrNS2 and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile
PubChem CID131218608
Molecular FormulaC10H6BrNS2
Molecular Weight284.20 g/mol
Exact Mass282.91
IUPAC Name2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1cc2cc(Br)sc2cc1S
InChIInChI=1S/C10H6BrNS2/c11-10-4-7-3-6(1-2-12)8(13)5-9(7)14-10/h3-5,13H,1H2
InChIKeyAOBHXICCJPOCLZ-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

2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane
CID 144672130
2,6-dibromothieno[3,2-f][1]benzothiole
CID 91659146
2-(6-amino-2-bromo-1-benzothiophen-4-yl)acetonitrile
CID 131029508
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130885308
(2,6-dibromo-1-benzothiophen-5-yl)methanol
CID 130785805
2-bromo-5,6-difluoro-1-benzothiophene
CID 130866221
6,16-dibromo-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 118311416
2-(5-amino-2-methyl-1-benzothiophen-6-yl)acetonitrile
CID 131034378
2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
CID 84802980
2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 131197608
2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130926407
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile (CID 131218608) is 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile is N#CCc1cc2cc(Br)sc2cc1S.
What is the InChIKey of 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is AOBHXICCJPOCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNS2/c11-10-4-7-3-6(1-2-12)8(13)5-9(7)14-10/h3-5,13H,1H2.
What are the key properties of 2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile?
2-(2-bromo-6-sulfanyl-1-benzothiophen-5-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-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 131218608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).