1-chloro-N,N-dimethylmethanesulfonamide

C3H8ClNO2S — CID 10931700

IUPAC1-chloro-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CCl
InChIInChI=1S/C3H8ClNO2S/c1-5(2)8(6,7)3-4/h3H2,1-2H3
InChIKeyZXITUKQGFPKRMS-UHFFFAOYSA-N
MW157.62 g/mol
LogP0.07
Rot. Bonds2

About 1-chloro-N,N-dimethylmethanesulfonamide

1-chloro-N,N-dimethylmethanesulfonamide (PubChem CID 10931700) has the molecular formula C3H8ClNO2S and a molecular weight of 157.62 g/mol. Its IUPAC name is 1-chloro-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-chloro-N,N-dimethylmethanesulfonamide
PubChem CID10931700
Molecular FormulaC3H8ClNO2S
Molecular Weight157.62 g/mol
Exact Mass157.00
IUPAC Name1-chloro-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CCl
InChIInChI=1S/C3H8ClNO2S/c1-5(2)8(6,7)3-4/h3H2,1-2H3
InChIKeyZXITUKQGFPKRMS-UHFFFAOYSA-N
XLogP0.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.62
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-chloro-N,N-dimethylmethanesulfonamide (CID 10931700) is 1-chloro-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-chloro-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-chloro-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N,N-dimethylmethanesulfonamide?
The InChIKey is ZXITUKQGFPKRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClNO2S/c1-5(2)8(6,7)3-4/h3H2,1-2H3.
What are the key properties of 1-chloro-N,N-dimethylmethanesulfonamide?
1-chloro-N,N-dimethylmethanesulfonamide has a molecular weight of 157.62 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 10931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).