1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide

C6H14ClNO3S2 — CID 106162657

IUPAC1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)CCl
InChIInChI=1S/C6H14ClNO3S2/c1-5(6(3-9)12-2)8-13(10,11)4-7/h5-6,8-9H,3-4H2,1-2H3
InChIKeyRFPJHBGLTSIXNJ-UHFFFAOYSA-N
MW247.77 g/mol
LogP0.21
Rot. Bonds6

About 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide

1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide (PubChem CID 106162657) has the molecular formula C6H14ClNO3S2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
PubChem CID106162657
Molecular FormulaC6H14ClNO3S2
Molecular Weight247.77 g/mol
Exact Mass247.01
IUPAC Name1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)CCl
InChIInChI=1S/C6H14ClNO3S2/c1-5(6(3-9)12-2)8-13(10,11)4-7/h5-6,8-9H,3-4H2,1-2H3
InChIKeyRFPJHBGLTSIXNJ-UHFFFAOYSA-N
XLogP0.21
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 ≤ 50.21
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-(4-hydroxy-3-methylsulfanylbutan-2-yl)cyclopropanesulfonamide
CID 103861132
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-phenylethanesulfonamide
CID 103912589
2-methylsulfanyl-3-(propylsulfamoylamino)butan-1-ol
CID 106157302
propan-2-yl N-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]carbamate
CID 106157379
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
5-amino-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153355
2,5-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3,6-dimethylbenzenesulfonamide
CID 103912604
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
2-(3-aminophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)ethanesulfonamide
CID 106153272
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrazole-4-sulfonamide
CID 103861135
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
2-(ethylsulfonylamino)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103867126

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide (CID 106162657) is 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide is CSC(CO)C(C)NS(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
The InChIKey is RFPJHBGLTSIXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO3S2/c1-5(6(3-9)12-2)8-13(10,11)4-7/h5-6,8-9H,3-4H2,1-2H3.
What are the key properties of 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide has a molecular weight of 247.77 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 106162657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).