2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile

C10H6FNS2 — CID 131197608

IUPAC2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1ccc(S)c2cc(F)sc12
InChIInChI=1S/C10H6FNS2/c11-9-5-7-8(13)2-1-6(3-4-12)10(7)14-9/h1-2,5,13H,3H2
InChIKeyWPRHCPBATITULU-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.40
Rot. Bonds1

About 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile

2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile (PubChem CID 131197608) has the molecular formula C10H6FNS2 and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
PubChem CID131197608
Molecular FormulaC10H6FNS2
Molecular Weight223.30 g/mol
Exact Mass222.99
IUPAC Name2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1ccc(S)c2cc(F)sc12
InChIInChI=1S/C10H6FNS2/c11-9-5-7-8(13)2-1-6(3-4-12)10(7)14-9/h1-2,5,13H,3H2
InChIKeyWPRHCPBATITULU-UHFFFAOYSA-N
XLogP3.40
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130805533
2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile
CID 130826501
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239
2-(7-iodo-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130987100
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
CID 131096291
(7-ethyl-2-fluoro-1-benzothiophen-4-yl)methanol
CID 131097075
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
2-(2-chloro-3-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130884251
2-(3-iodo-7-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130941182
2-(4-methyl-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130900275

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile (CID 131197608) is 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile is N#CCc1ccc(S)c2cc(F)sc12.
What is the InChIKey of 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is WPRHCPBATITULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNS2/c11-9-5-7-8(13)2-1-6(3-4-12)10(7)14-9/h1-2,5,13H,3H2.
What are the key properties of 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile?
2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 223.30 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 131197608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).