1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol

C9H20O3S3 — CID 91226498

IUPAC1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol
SMILESCC(S)C(O)CSCC(C)(O)SCCO
InChIInChI=1S/C9H20O3S3/c1-7(13)8(11)5-14-6-9(2,12)15-4-3-10/h7-8,10-13H,3-6H2,1-2H3
InChIKeyXLPXXYXBQZCKKN-UHFFFAOYSA-N
MW272.46 g/mol
LogP0.83
Rot. Bonds8

About 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol

1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol (PubChem CID 91226498) has the molecular formula C9H20O3S3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol
PubChem CID91226498
Molecular FormulaC9H20O3S3
Molecular Weight272.46 g/mol
Exact Mass272.06
IUPAC Name1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol
SMILESCC(S)C(O)CSCC(C)(O)SCCO
InChIInChI=1S/C9H20O3S3/c1-7(13)8(11)5-14-6-9(2,12)15-4-3-10/h7-8,10-13H,3-6H2,1-2H3
InChIKeyXLPXXYXBQZCKKN-UHFFFAOYSA-N
XLogP0.83
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol?
The IUPAC name of 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol (CID 91226498) is 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol.
What is the SMILES notation for 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol?
The canonical SMILES for 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol is CC(S)C(O)CSCC(C)(O)SCCO.
What is the InChIKey of 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol?
The InChIKey is XLPXXYXBQZCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S3/c1-7(13)8(11)5-14-6-9(2,12)15-4-3-10/h7-8,10-13H,3-6H2,1-2H3.
What are the key properties of 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol?
1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol has a molecular weight of 272.46 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(2-hydroxyethylsulfanyl)propyl]sulfanyl-3-sulfanylbutan-2-ol is sourced from PubChem (CID 91226498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).