2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile

C12H14ClNS — CID 134907577

IUPAC2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile
SMILESCC(C#N)(SCCCCl)c1ccccc1
InChIInChI=1S/C12H14ClNS/c1-12(10-14,15-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyVARRQYSQMLEVSZ-UHFFFAOYSA-N
MW239.77 g/mol
LogP3.79
Rot. Bonds5

About 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile

2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile (PubChem CID 134907577) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile
PubChem CID134907577
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile
SMILESCC(C#N)(SCCCCl)c1ccccc1
InChIInChI=1S/C12H14ClNS/c1-12(10-14,15-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyVARRQYSQMLEVSZ-UHFFFAOYSA-N
XLogP3.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-2-phenylpropanenitrile
CID 134975922
(12-chloro-2,2-dimethyl-3-phenyldodecan-3-yl)benzene
CID 151313012
2-methyl-2-phenyloctanenitrile
CID 161194132
1-tert-butyl-4-[1-(4-tert-butylphenyl)-4-chloro-1-phenylbutyl]benzene
CID 15645325
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
6,6-dimethyl-2,2-diphenylheptanenitrile
CID 122487139
(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol
CID 102467586
2,2-diphenyloctadecanenitrile
CID 154150395
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
2,4-dichlorobutan-2-ylbenzene
CID 91712568
2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile
CID 54073223
2-butylselanyl-2-phenylpropanenitrile
CID 134988014

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile?
The IUPAC name of 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile (CID 134907577) is 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile?
The canonical SMILES for 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile is CC(C#N)(SCCCCl)c1ccccc1.
What is the InChIKey of 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile?
The InChIKey is VARRQYSQMLEVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-12(10-14,15-9-5-8-13)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile?
2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile has a molecular weight of 239.77 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)-2-phenylpropanenitrile is sourced from PubChem (CID 134907577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).