N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide

C9H21NO3S2 — CID 90523075

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C9H21NO3S2/c1-4-5-6-15(12,13)10-7-9(2,11)8-14-3/h10-11H,4-8H2,1-3H3
InChIKeyDRQAHCNQFPQYCW-UHFFFAOYSA-N
MW255.40 g/mol
LogP0.82
Rot. Bonds8

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide (PubChem CID 90523075) has the molecular formula C9H21NO3S2 and a molecular weight of 255.40 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide
PubChem CID90523075
Molecular FormulaC9H21NO3S2
Molecular Weight255.40 g/mol
Exact Mass255.10
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C9H21NO3S2/c1-4-5-6-15(12,13)10-7-9(2,11)8-14-3/h10-11H,4-8H2,1-3H3
InChIKeyDRQAHCNQFPQYCW-UHFFFAOYSA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide (CID 90523075) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide is CCCCS(=O)(=O)NCC(C)(O)CSC.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide?
The InChIKey is DRQAHCNQFPQYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S2/c1-4-5-6-15(12,13)10-7-9(2,11)8-14-3/h10-11H,4-8H2,1-3H3.
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide has a molecular weight of 255.40 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide is sourced from PubChem (CID 90523075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).