2-(3-hydroxypropylsulfanyl)benzenesulfonamide

C9H13NO3S2 — CID 66112944

IUPAC2-(3-hydroxypropylsulfanyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1SCCCO
InChIInChI=1S/C9H13NO3S2/c10-15(12,13)9-5-2-1-4-8(9)14-7-3-6-11/h1-2,4-5,11H,3,6-7H2,(H2,10,12,13)
InChIKeyKJENYPXXCFEQAC-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.81
Rot. Bonds5

About 2-(3-hydroxypropylsulfanyl)benzenesulfonamide

2-(3-hydroxypropylsulfanyl)benzenesulfonamide (PubChem CID 66112944) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)benzenesulfonamide
PubChem CID66112944
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name2-(3-hydroxypropylsulfanyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1SCCCO
InChIInChI=1S/C9H13NO3S2/c10-15(12,13)9-5-2-1-4-8(9)14-7-3-6-11/h1-2,4-5,11H,3,6-7H2,(H2,10,12,13)
InChIKeyKJENYPXXCFEQAC-UHFFFAOYSA-N
XLogP0.81
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
CID 66115181
2-(2-aminoethylsulfanyl)benzenesulfonamide
CID 154389901
2-(2,3-dihydroxypropylsulfanyl)benzenesulfonamide
CID 79682078
5-amino-2-(3-hydroxypropylsulfanyl)-N-methylbenzenesulfonamide
CID 103287957
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
N'-hydroxy-2-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 77112944
2-amino-3-(3-hydroxypropylsulfanyl)benzamide
CID 115547680
2-(2-bromophenyl)sulfanylbenzenesulfonamide
CID 15561583
2-amino-3-(3-methylbutylsulfanyl)benzenesulfonamide
CID 107748208
2-(2-sulfamoylphenyl)sulfanylpropanoic acid
CID 43454192
3-anthracen-1-ylsulfanylpropan-1-ol
CID 175024466
(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
CID 103960848

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)benzenesulfonamide (CID 66112944) is 2-(3-hydroxypropylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)benzenesulfonamide is NS(=O)(=O)c1ccccc1SCCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)benzenesulfonamide?
The InChIKey is KJENYPXXCFEQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c10-15(12,13)9-5-2-1-4-8(9)14-7-3-6-11/h1-2,4-5,11H,3,6-7H2,(H2,10,12,13).
What are the key properties of 2-(3-hydroxypropylsulfanyl)benzenesulfonamide?
2-(3-hydroxypropylsulfanyl)benzenesulfonamide has a molecular weight of 247.34 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 66112944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).