4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile

C12H14ClNOS — CID 99602115

IUPAC4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile
SMILESC[C@@H](c1ccc(Cl)cc1)[S@](=O)CCCC#N
InChIInChI=1S/C12H14ClNOS/c1-10(16(15)9-3-2-8-14)11-4-6-12(13)7-5-11/h4-7,10H,2-3,9H2,1H3/t10-,16+/m0/s1
InChIKeyGWGBSKZHPKJGTO-MGPLVRAMSA-N
MW255.77 g/mol
LogP3.45
Rot. Bonds5

About 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile

4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile (PubChem CID 99602115) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile.

Molecular Properties

Compound Name4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile
PubChem CID99602115
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile
SMILESC[C@@H](c1ccc(Cl)cc1)[S@](=O)CCCC#N
InChIInChI=1S/C12H14ClNOS/c1-10(16(15)9-3-2-8-14)11-4-6-12(13)7-5-11/h4-7,10H,2-3,9H2,1H3/t10-,16+/m0/s1
InChIKeyGWGBSKZHPKJGTO-MGPLVRAMSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
3-(4-chlorophenyl)sulfinylpropanenitrile
CID 64691273
3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
CID 34698036
3-[[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
CID 99602103
3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
CID 99602099
[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
CID 58602680
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
2-butylsulfinyl-1-(4-chlorophenyl)propan-1-one
CID 64639339
3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane
CID 126752025
3-[(4-chlorophenyl)methylsulfinyl]pentanenitrile
CID 114792847
4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
CID 64692191

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile?
The IUPAC name of 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile (CID 99602115) is 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile.
What is the SMILES notation for 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile?
The canonical SMILES for 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile is C[C@@H](c1ccc(Cl)cc1)[S@](=O)CCCC#N.
What is the InChIKey of 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile?
The InChIKey is GWGBSKZHPKJGTO-MGPLVRAMSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-10(16(15)9-3-2-8-14)11-4-6-12(13)7-5-11/h4-7,10H,2-3,9H2,1H3/t10-,16+/m0/s1.
What are the key properties of 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile?
4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile has a molecular weight of 255.77 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]butanenitrile is sourced from PubChem (CID 99602115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).