1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide

C10H18N2O3S — CID 58947962

IUPAC1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CC1(N=C=O)CCCCC1
InChIInChI=1S/C10H18N2O3S/c1-12(2)16(14,15)8-10(11-9-13)6-4-3-5-7-10/h3-8H2,1-2H3
InChIKeyJOHMPYMLQFGZLW-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.92
Rot. Bonds4

About 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide

1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide (PubChem CID 58947962) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide
PubChem CID58947962
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CC1(N=C=O)CCCCC1
InChIInChI=1S/C10H18N2O3S/c1-12(2)16(14,15)8-10(11-9-13)6-4-3-5-7-10/h3-8H2,1-2H3
InChIKeyJOHMPYMLQFGZLW-UHFFFAOYSA-N
XLogP0.92
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide (CID 58947962) is 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)CC1(N=C=O)CCCCC1.
What is the InChIKey of 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide?
The InChIKey is JOHMPYMLQFGZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-12(2)16(14,15)8-10(11-9-13)6-4-3-5-7-10/h3-8H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide?
1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide has a molecular weight of 246.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclohexyl)-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 58947962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).