2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile

C15H12FNS — CID 19050172

IUPAC2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile
SMILESN#CCc1ccccc1CSc1ccc(F)cc1
InChIInChI=1S/C15H12FNS/c16-14-5-7-15(8-6-14)18-11-13-4-2-1-3-12(13)9-10-17/h1-8H,9,11H2
InChIKeyYDBYCVOLPLOFPI-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.18
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile

2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile (PubChem CID 19050172) has the molecular formula C15H12FNS and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile
PubChem CID19050172
Molecular FormulaC15H12FNS
Molecular Weight257.33 g/mol
Exact Mass257.07
IUPAC Name2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile
SMILESN#CCc1ccccc1CSc1ccc(F)cc1
InChIInChI=1S/C15H12FNS/c16-14-5-7-15(8-6-14)18-11-13-4-2-1-3-12(13)9-10-17/h1-8H,9,11H2
InChIKeyYDBYCVOLPLOFPI-UHFFFAOYSA-N
XLogP4.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile (CID 19050172) is 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile is N#CCc1ccccc1CSc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile?
The InChIKey is YDBYCVOLPLOFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNS/c16-14-5-7-15(8-6-14)18-11-13-4-2-1-3-12(13)9-10-17/h1-8H,9,11H2.
What are the key properties of 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile?
2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile has a molecular weight of 257.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]acetonitrile is sourced from PubChem (CID 19050172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).