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

(2R)-2-amino-4-methanesulfonylbutan-1-ol hydrochloride
CID 167722464
(2S)-2-amino-4-methanesulfonylbutan-1-ol hydrochloride
CID 167730855
1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
CID 103912545
1,1,1-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
CID 106157474
N-[(2S)-1-hydroxy-3-methylsulfanylpropan-2-yl]ethanesulfonamide
CID 146435836
3-Amino-4-ethylsulfonylbutan-1-ol
CID 64897788
3-Amino-4-methanesulfonylbutan-1-ol
CID 64897983
3-Amino-2-(2-methylsulfonylethylsulfanyl)butan-1-ol
CID 64898527
3-Amino-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
CID 64898572
1-chloro-N-(4-hydroxybutan-2-yl)methanesulfonamide
CID 83186755
(2S,3S)-3-amino-2-methylsulfonylbutan-1-ol
CID 97625801
(2S,3R)-3-amino-2-methylsulfonylbutan-1-ol
CID 97625802

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).