1-(1-isocyanobutylsulfonyl)-4-methylbenzene

C12H15NO2S — CID 18960823

IUPAC1-(1-isocyanobutylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]C(CCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-4-5-12(13-3)16(14,15)11-8-6-10(2)7-9-11/h6-9,12H,4-5H2,1-2H3
InChIKeyKAEDHYMVPXWAGH-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.81
Rot. Bonds4

About 1-(1-isocyanobutylsulfonyl)-4-methylbenzene

1-(1-isocyanobutylsulfonyl)-4-methylbenzene (PubChem CID 18960823) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(1-isocyanobutylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanobutylsulfonyl)-4-methylbenzene
PubChem CID18960823
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(1-isocyanobutylsulfonyl)-4-methylbenzene
SMILES[C-]#[N+]C(CCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-4-5-12(13-3)16(14,15)11-8-6-10(2)7-9-11/h6-9,12H,4-5H2,1-2H3
InChIKeyKAEDHYMVPXWAGH-UHFFFAOYSA-N
XLogP2.81
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-isocyanobutylsulfonyl)-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

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanobutylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(1-isocyanobutylsulfonyl)-4-methylbenzene (CID 18960823) is 1-(1-isocyanobutylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-isocyanobutylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(1-isocyanobutylsulfonyl)-4-methylbenzene is [C-]#[N+]C(CCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-isocyanobutylsulfonyl)-4-methylbenzene?
The InChIKey is KAEDHYMVPXWAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-5-12(13-3)16(14,15)11-8-6-10(2)7-9-11/h6-9,12H,4-5H2,1-2H3.
What are the key properties of 1-(1-isocyanobutylsulfonyl)-4-methylbenzene?
1-(1-isocyanobutylsulfonyl)-4-methylbenzene has a molecular weight of 237.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanobutylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 18960823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).