N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide

C11H17NO3S2 — CID 4681731

IUPACN-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide
SMILESCSCC(CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H17NO3S2/c1-9-3-5-11(6-4-9)17(14,15)12-10(7-13)8-16-2/h3-6,10,12-13H,7-8H2,1-2H3
InChIKeyUSRGHFAWGAAXFO-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.00
Rot. Bonds6

About N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide

N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 4681731) has the molecular formula C11H17NO3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide
PubChem CID4681731
Molecular FormulaC11H17NO3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC NameN-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide
SMILESCSCC(CO)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H17NO3S2/c1-9-3-5-11(6-4-9)17(14,15)12-10(7-13)8-16-2/h3-6,10,12-13H,7-8H2,1-2H3
InChIKeyUSRGHFAWGAAXFO-UHFFFAOYSA-N
XLogP1.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide (CID 4681731) is N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide is CSCC(CO)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is USRGHFAWGAAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-9-3-5-11(6-4-9)17(14,15)12-10(7-13)8-16-2/h3-6,10,12-13H,7-8H2,1-2H3.
What are the key properties of N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide?
N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 275.40 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylsulfanylpropan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 4681731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).