2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile

C10H6FNS2 — CID 131096291

IUPAC2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2cc(F)cc(S)c2s1
InChIInChI=1S/C10H6FNS2/c11-7-3-6-4-8(1-2-12)14-10(6)9(13)5-7/h3-5,13H,1H2
InChIKeyJEHGRHJDYLTXPS-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.40
Rot. Bonds1

About 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile

2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile (PubChem CID 131096291) has the molecular formula C10H6FNS2 and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
PubChem CID131096291
Molecular FormulaC10H6FNS2
Molecular Weight223.30 g/mol
Exact Mass222.99
IUPAC Name2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
SMILESN#CCc1cc2cc(F)cc(S)c2s1
InChIInChI=1S/C10H6FNS2/c11-7-3-6-4-8(1-2-12)14-10(6)9(13)5-7/h3-5,13H,1H2
InChIKeyJEHGRHJDYLTXPS-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile (CID 131096291) is 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile is N#CCc1cc2cc(F)cc(S)c2s1.
What is the InChIKey of 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
The InChIKey is JEHGRHJDYLTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNS2/c11-7-3-6-4-8(1-2-12)14-10(6)9(13)5-7/h3-5,13H,1H2.
What are the key properties of 2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile?
2-(5-fluoro-7-sulfanyl-1-benzothiophen-2-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-(5-fluoro-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile is sourced from PubChem (CID 131096291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).