1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene

C12H13NO2S — CID 98229937

IUPAC1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+][C@@H](C1CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO2S/c1-9-3-7-11(8-4-9)16(14,15)12(13-2)10-5-6-10/h3-4,7-8,10,12H,5-6H2,1H3/t12-/m1/s1
InChIKeyZRFHBJIXRUHQII-GFCCVEGCSA-N
MW235.31 g/mol
LogP2.42
Rot. Bonds3

About 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene

1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene (PubChem CID 98229937) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene
PubChem CID98229937
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+][C@@H](C1CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13NO2S/c1-9-3-7-11(8-4-9)16(14,15)12(13-2)10-5-6-10/h3-4,7-8,10,12H,5-6H2,1H3/t12-/m1/s1
InChIKeyZRFHBJIXRUHQII-GFCCVEGCSA-N
XLogP2.42
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene 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

1-[(R)-cyclohexyl(isocyano)methyl]sulfonyl-4-methylbenzene
CID 98042614
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
1-isocyanosulfonyl-4-methylbenzene
CID 11788634
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 97291138
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
CID 173032545
CID 173032545
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
CID 153470127

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene (CID 98229937) is 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene is [C-]#[N+][C@@H](C1CC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene?
The InChIKey is ZRFHBJIXRUHQII-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9-3-7-11(8-4-9)16(14,15)12(13-2)10-5-6-10/h3-4,7-8,10,12H,5-6H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene?
1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene has a molecular weight of 235.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 98229937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).