1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide

C6H14ClNO3S2 — CID 106248521

IUPAC1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)CCl
InChIInChI=1S/C6H14ClNO3S2/c1-6(9,4-12-2)3-8-13(10,11)5-7/h8-9H,3-5H2,1-2H3
InChIKeyQDEQGEQWYYEDLH-UHFFFAOYSA-N
MW247.77 g/mol
LogP0.22
Rot. Bonds6

About 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide

1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide (PubChem CID 106248521) has the molecular formula C6H14ClNO3S2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide
PubChem CID106248521
Molecular FormulaC6H14ClNO3S2
Molecular Weight247.77 g/mol
Exact Mass247.01
IUPAC Name1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)CCl
InChIInChI=1S/C6H14ClNO3S2/c1-6(9,4-12-2)3-8-13(10,11)5-7/h8-9H,3-5H2,1-2H3
InChIKeyQDEQGEQWYYEDLH-UHFFFAOYSA-N
XLogP0.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropane-1-sulfonamide
CID 106245535
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide
CID 90523075
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 106244687
1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984177
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
2-hydroxy-2-methyl-1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-methylsulfanylpropane
CID 103835642
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
2,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835588
1-cyano-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)ethanesulfonamide
CID 106245470
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate
CID 114163451
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)morpholine-4-sulfonamide
CID 103835686
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 100834473

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide (CID 106248521) is 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide is CSCC(C)(O)CNS(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide?
The InChIKey is QDEQGEQWYYEDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO3S2/c1-6(9,4-12-2)3-8-13(10,11)5-7/h8-9H,3-5H2,1-2H3.
What are the key properties of 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide?
1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide has a molecular weight of 247.77 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide is sourced from PubChem (CID 106248521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).