4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide

C12H19NO4S2Se — CID 164622123

IUPAC4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide
SMILESCC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2Se/c1-9(14)6-18-7-10(15)8-20-12-4-2-11(3-5-12)19(13,16)17/h2-5,9-10,14-15H,6-8H2,1H3,(H2,13,16,17)
InChIKeyZSZQWDGBZAXLBH-UHFFFAOYSA-N
MW384.38 g/mol
LogP-0.44
Rot. Bonds8

About 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide

4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide (PubChem CID 164622123) has the molecular formula C12H19NO4S2Se and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide
PubChem CID164622123
Molecular FormulaC12H19NO4S2Se
Molecular Weight384.38 g/mol
Exact Mass384.99
IUPAC Name4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide
SMILESCC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2Se/c1-9(14)6-18-7-10(15)8-20-12-4-2-11(3-5-12)19(13,16)17/h2-5,9-10,14-15H,6-8H2,1H3,(H2,13,16,17)
InChIKeyZSZQWDGBZAXLBH-UHFFFAOYSA-N
XLogP-0.44
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide?
The IUPAC name of 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide (CID 164622123) is 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide.
What is the SMILES notation for 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide?
The canonical SMILES for 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide is CC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide?
The InChIKey is ZSZQWDGBZAXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2Se/c1-9(14)6-18-7-10(15)8-20-12-4-2-11(3-5-12)19(13,16)17/h2-5,9-10,14-15H,6-8H2,1H3,(H2,13,16,17).
What are the key properties of 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide?
4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide has a molecular weight of 384.38 g/mol, XLogP of -0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide is sourced from PubChem (CID 164622123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).