2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile

C10H6BrNS2 — CID 130885308

IUPAC2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1csc2cc(S)c(Br)cc12
InChIInChI=1S/C10H6BrNS2/c11-8-3-7-6(1-2-12)5-14-10(7)4-9(8)13/h3-5,13H,1H2
InChIKeyHNSMQDMOGFUJJE-UHFFFAOYSA-N
MW284.20 g/mol
LogP4.02
Rot. Bonds1

About 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile

2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile (PubChem CID 130885308) has the molecular formula C10H6BrNS2 and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
PubChem CID130885308
Molecular FormulaC10H6BrNS2
Molecular Weight284.20 g/mol
Exact Mass282.91
IUPAC Name2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1csc2cc(S)c(Br)cc12
InChIInChI=1S/C10H6BrNS2/c11-8-3-7-6(1-2-12)5-14-10(7)4-9(8)13/h3-5,13H,1H2
InChIKeyHNSMQDMOGFUJJE-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-(5,6-dimethyl-1-benzothiophen-3-yl)acetonitrile
CID 131053362
2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
CID 738617
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile
CID 15816641
2-(2-bromo-6-sulfanyl-1-benzothiophen-5-yl)acetonitrile
CID 131218608
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
3-bromo-5-iodo-1-benzothiophene-6-thiol
CID 130803823
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile (CID 130885308) is 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile is N#CCc1csc2cc(S)c(Br)cc12.
What is the InChIKey of 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is HNSMQDMOGFUJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNS2/c11-8-3-7-6(1-2-12)5-14-10(7)4-9(8)13/h3-5,13H,1H2.
What are the key properties of 2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile?
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-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-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 130885308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).