4-(1-sulfanylethylsulfonylmethyl)benzonitrile

C10H11NO2S2 — CID 167244875

IUPAC4-(1-sulfanylethylsulfonylmethyl)benzonitrile
SMILESCC(S)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C10H11NO2S2/c1-8(14)15(12,13)7-10-4-2-9(6-11)3-5-10/h2-5,8,14H,7H2,1H3
InChIKeyNCPTTZZPHHYDHL-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.75
Rot. Bonds3

About 4-(1-sulfanylethylsulfonylmethyl)benzonitrile

4-(1-sulfanylethylsulfonylmethyl)benzonitrile (PubChem CID 167244875) has the molecular formula C10H11NO2S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-(1-sulfanylethylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-sulfanylethylsulfonylmethyl)benzonitrile
PubChem CID167244875
Molecular FormulaC10H11NO2S2
Molecular Weight241.34 g/mol
Exact Mass241.02
IUPAC Name4-(1-sulfanylethylsulfonylmethyl)benzonitrile
SMILESCC(S)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C10H11NO2S2/c1-8(14)15(12,13)7-10-4-2-9(6-11)3-5-10/h2-5,8,14H,7H2,1H3
InChIKeyNCPTTZZPHHYDHL-UHFFFAOYSA-N
XLogP1.75
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(1-sulfanylethylsulfonylmethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hexan-3-ylsulfonylmethyl)benzonitrile
CID 122145488
1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
CID 43265953
1-(4-cyanophenyl)-N-methyl-N-(2-methylpropyl)methanesulfonamide
CID 43272243
N-(1-aminopropan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 63731343
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 81188216
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038
1-(4-cyanophenyl)-N-(2-methoxyethoxy)methanesulfonamide
CID 82715836
1-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-N-methylmethanesulfonamide
CID 55225990
2-[(4-cyanophenyl)methylsulfonyl]-N-(2-methylcyclohexyl)propanamide
CID 138050387
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416

Frequently Asked Questions

What is the IUPAC name of 4-(1-sulfanylethylsulfonylmethyl)benzonitrile?
The IUPAC name of 4-(1-sulfanylethylsulfonylmethyl)benzonitrile (CID 167244875) is 4-(1-sulfanylethylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 4-(1-sulfanylethylsulfonylmethyl)benzonitrile?
The canonical SMILES for 4-(1-sulfanylethylsulfonylmethyl)benzonitrile is CC(S)S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(1-sulfanylethylsulfonylmethyl)benzonitrile?
The InChIKey is NCPTTZZPHHYDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S2/c1-8(14)15(12,13)7-10-4-2-9(6-11)3-5-10/h2-5,8,14H,7H2,1H3.
What are the key properties of 4-(1-sulfanylethylsulfonylmethyl)benzonitrile?
4-(1-sulfanylethylsulfonylmethyl)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-sulfanylethylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 167244875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).