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

C6H13F2NO3S2 — CID 103912545

IUPAC1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H13F2NO3S2/c1-4(5(3-10)13-2)9-14(11,12)6(7)8/h4-6,9-10H,3H2,1-2H3
InChIKeySJPLTYAHWCROKG-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.24
Rot. Bonds6

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

1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide (PubChem CID 103912545) has the molecular formula C6H13F2NO3S2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
PubChem CID103912545
Molecular FormulaC6H13F2NO3S2
Molecular Weight249.30 g/mol
Exact Mass249.03
IUPAC Name1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCSC(CO)C(C)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H13F2NO3S2/c1-4(5(3-10)13-2)9-14(11,12)6(7)8/h4-6,9-10H,3H2,1-2H3
InChIKeySJPLTYAHWCROKG-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-N-(4-hydroxybutan-2-yl)butane-1-sulfonamide
CID 83188244
1,1,1-trifluoro-N-(4-hydroxybutan-2-yl)methanesulfonamide
CID 83188387
1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
CID 103834774
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butane-1-sulfonamide
CID 103943209
N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfonylethanesulfonamide
CID 104858743
3-hydroxy-N-(4,4,4-trifluorobutan-2-yl)propane-1-sulfonamide
CID 105946511
1-hydroxy-N-(4,4,4-trifluorobutan-2-yl)propane-2-sulfonamide
CID 105946543
1,1,1-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide
CID 106157474
1,1,1-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
CID 106306714
3-hydroxy-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1-sulfonamide
CID 106433648
4-hydroxy-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1-sulfonamide
CID 106433683
1-hydroxy-N-[2-(trifluoromethylsulfanyl)ethyl]propane-2-sulfonamide
CID 106433684

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide (CID 103912545) is 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide is CSC(CO)C(C)NS(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
The InChIKey is SJPLTYAHWCROKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2NO3S2/c1-4(5(3-10)13-2)9-14(11,12)6(7)8/h4-6,9-10H,3H2,1-2H3.
What are the key properties of 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide?
1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide has a molecular weight of 249.30 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 103912545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).