4-(3-cyanopropylsulfonylmethyl)benzonitrile

C12H12N2O2S — CID 82183213

IUPAC4-(3-cyanopropylsulfonylmethyl)benzonitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2S/c13-7-1-2-8-17(15,16)10-12-5-3-11(9-14)4-6-12/h3-6H,1-2,8,10H2
InChIKeyMCKUQCVTVLTLQO-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.78
Rot. Bonds5

About 4-(3-cyanopropylsulfonylmethyl)benzonitrile

4-(3-cyanopropylsulfonylmethyl)benzonitrile (PubChem CID 82183213) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-(3-cyanopropylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyanopropylsulfonylmethyl)benzonitrile
PubChem CID82183213
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-(3-cyanopropylsulfonylmethyl)benzonitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2S/c13-7-1-2-8-17(15,16)10-12-5-3-11(9-14)4-6-12/h3-6H,1-2,8,10H2
InChIKeyMCKUQCVTVLTLQO-UHFFFAOYSA-N
XLogP1.78
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-[[4-(difluoromethyl)phenyl]methylsulfonyl]butanenitrile
CID 99832051
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
4-(3-cyanopropyl)benzonitrile
CID 83927462
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 81188216
4-(1-sulfanylethylsulfonylmethyl)benzonitrile
CID 167244875
4-(hexan-3-ylsulfonylmethyl)benzonitrile
CID 122145488
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176
1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
CID 43265953

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanopropylsulfonylmethyl)benzonitrile?
The IUPAC name of 4-(3-cyanopropylsulfonylmethyl)benzonitrile (CID 82183213) is 4-(3-cyanopropylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 4-(3-cyanopropylsulfonylmethyl)benzonitrile?
The canonical SMILES for 4-(3-cyanopropylsulfonylmethyl)benzonitrile is N#CCCCS(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(3-cyanopropylsulfonylmethyl)benzonitrile?
The InChIKey is MCKUQCVTVLTLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-7-1-2-8-17(15,16)10-12-5-3-11(9-14)4-6-12/h3-6H,1-2,8,10H2.
What are the key properties of 4-(3-cyanopropylsulfonylmethyl)benzonitrile?
4-(3-cyanopropylsulfonylmethyl)benzonitrile has a molecular weight of 248.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopropylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 82183213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).