2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile

C11H10FNS — CID 169455542

IUPAC2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CCS)cc1F
InChIInChI=1S/C11H10FNS/c12-11-8-9(2-1-7-14)3-4-10(11)5-6-13/h1-4,8,14H,5,7H2
InChIKeyCAXCSXKBSMPRAT-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.83
Rot. Bonds3

About 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile

2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile (PubChem CID 169455542) has the molecular formula C11H10FNS and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile
PubChem CID169455542
Molecular FormulaC11H10FNS
Molecular Weight207.27 g/mol
Exact Mass207.05
IUPAC Name2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CCS)cc1F
InChIInChI=1S/C11H10FNS/c12-11-8-9(2-1-7-14)3-4-10(11)5-6-13/h1-4,8,14H,5,7H2
InChIKeyCAXCSXKBSMPRAT-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile (CID 169455542) is 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile is N#CCc1ccc(C=CCS)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile?
The InChIKey is CAXCSXKBSMPRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNS/c12-11-8-9(2-1-7-14)3-4-10(11)5-6-13/h1-4,8,14H,5,7H2.
What are the key properties of 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile?
2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile has a molecular weight of 207.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile is sourced from PubChem (CID 169455542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).