3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide

C10H15NO4S2 — CID 171874521

IUPAC3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H15NO4S2/c11-17(14,15)8-3-1-2-7(6-8)10(13)9(12)4-5-16/h1-3,6,9-10,12-13,16H,4-5H2,(H2,11,14,15)
InChIKeyNVFUFTOOOCDVLY-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.05
Rot. Bonds5

About 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide

3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide (PubChem CID 171874521) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
PubChem CID171874521
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H15NO4S2/c11-17(14,15)8-3-1-2-7(6-8)10(13)9(12)4-5-16/h1-3,6,9-10,12-13,16H,4-5H2,(H2,11,14,15)
InChIKeyNVFUFTOOOCDVLY-UHFFFAOYSA-N
XLogP0.05
TPSA100.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
CID 171862462
2,3-dihydroxy-3-(3-sulfamoylphenyl)propanoic acid
CID 170824386
1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171873821
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
CID 171874423
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
CID 171874793
benzene-1,3-disulfonamide
CID 3090044
5-(1,2-dihydroxy-4-sulfanylbutyl)thiophene-2-sulfonamide
CID 171874193
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide?
The IUPAC name of 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide (CID 171874521) is 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide is NS(=O)(=O)c1cccc(C(O)C(O)CCS)c1.
What is the InChIKey of 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide?
The InChIKey is NVFUFTOOOCDVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c11-17(14,15)8-3-1-2-7(6-8)10(13)9(12)4-5-16/h1-3,6,9-10,12-13,16H,4-5H2,(H2,11,14,15).
What are the key properties of 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide?
3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide has a molecular weight of 277.37 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 171874521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).