3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile

C12H14ClNOS — CID 114792847

IUPAC3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile
SMILESCCC(CC#N)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-2-12(7-8-14)16(15)9-10-3-5-11(13)6-4-10/h3-6,12H,2,7,9H2,1H3
InChIKeySCWGWWAIBCMASU-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.28
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile

3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile (PubChem CID 114792847) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile
PubChem CID114792847
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile
SMILESCCC(CC#N)S(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNOS/c1-2-12(7-8-14)16(15)9-10-3-5-11(13)6-4-10/h3-6,12H,2,7,9H2,1H3
InChIKeySCWGWWAIBCMASU-UHFFFAOYSA-N
XLogP3.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzenesulfinyl)pentanenitrile
CID 64690029
2-(4-chlorophenyl)-N-(1-cyanopropan-2-yl)acetamide
CID 55209733
3-(4-methylphenyl)sulfinylpentanenitrile
CID 64691280
3-[(4-chlorophenyl)methylsulfinyl]-4,4,4-trifluorobutan-1-amine
CID 114792903
1-(butan-2-ylsulfinylmethyl)-4-(chloromethyl)benzene
CID 10752858
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine
CID 114792213
4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile
CID 99602115
1-chloro-4-(decylsulfinylmethyl)benzene
CID 57212623
(3R)-4-[4-(4-chlorophenyl)phenyl]-3-hydroxybutanenitrile
CID 125477803
3-(4-chlorophenyl)sulfinylpentan-1-amine
CID 81328499
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile (CID 114792847) is 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile is CCC(CC#N)S(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile?
The InChIKey is SCWGWWAIBCMASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-2-12(7-8-14)16(15)9-10-3-5-11(13)6-4-10/h3-6,12H,2,7,9H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile?
3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile has a molecular weight of 255.77 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile is sourced from PubChem (CID 114792847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).