2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile

C14H9ClFNS — CID 21416194

IUPAC2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile
SMILESN#CCc1ccc(Cl)cc1Sc1cccc(F)c1
InChIInChI=1S/C14H9ClFNS/c15-11-5-4-10(6-7-17)14(8-11)18-13-3-1-2-12(16)9-13/h1-5,8-9H,6H2
InChIKeyCCIOUECPYUUPPD-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.70
Rot. Bonds3

About 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile

2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile (PubChem CID 21416194) has the molecular formula C14H9ClFNS and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile
PubChem CID21416194
Molecular FormulaC14H9ClFNS
Molecular Weight277.75 g/mol
Exact Mass277.01
IUPAC Name2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile
SMILESN#CCc1ccc(Cl)cc1Sc1cccc(F)c1
InChIInChI=1S/C14H9ClFNS/c15-11-5-4-10(6-7-17)14(8-11)18-13-3-1-2-12(16)9-13/h1-5,8-9H,6H2
InChIKeyCCIOUECPYUUPPD-UHFFFAOYSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(3-fluorophenyl)sulfanylbenzaldehyde
CID 114863766
2-(3-chlorophenyl)sulfanyl-5-fluorobenzonitrile
CID 55233121
2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile
CID 102625066
[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 55180213
[2-(3-chlorophenyl)sulfanyl-5-fluorophenyl]methanamine
CID 63674010
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
1-(4-chloro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 114863888
1-[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866298
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
2-[4-(3-fluorophenyl)-2-(trifluoromethyl)phenyl]acetonitrile
CID 46313415
[5-chloro-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114865566

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile (CID 21416194) is 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile is N#CCc1ccc(Cl)cc1Sc1cccc(F)c1.
What is the InChIKey of 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile?
The InChIKey is CCIOUECPYUUPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNS/c15-11-5-4-10(6-7-17)14(8-11)18-13-3-1-2-12(16)9-13/h1-5,8-9H,6H2.
What are the key properties of 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile?
2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile has a molecular weight of 277.75 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile is sourced from PubChem (CID 21416194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).