1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol

C8H18O2S3 — CID 151586497

IUPAC1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol
SMILESOC(CCS)CSCC(O)CCS
InChIInChI=1S/C8H18O2S3/c9-7(1-3-11)5-13-6-8(10)2-4-12/h7-12H,1-6H2
InChIKeyQHPKZKYPUHMJLX-UHFFFAOYSA-N
MW242.43 g/mol
LogP1.08
Rot. Bonds8

About 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol

1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol (PubChem CID 151586497) has the molecular formula C8H18O2S3 and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol
PubChem CID151586497
Molecular FormulaC8H18O2S3
Molecular Weight242.43 g/mol
Exact Mass242.05
IUPAC Name1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol
SMILESOC(CCS)CSCC(O)CCS
InChIInChI=1S/C8H18O2S3/c9-7(1-3-11)5-13-6-8(10)2-4-12/h7-12H,1-6H2
InChIKeyQHPKZKYPUHMJLX-UHFFFAOYSA-N
XLogP1.08
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol?
The IUPAC name of 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol (CID 151586497) is 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol.
What is the SMILES notation for 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol?
The canonical SMILES for 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol is OC(CCS)CSCC(O)CCS.
What is the InChIKey of 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol?
The InChIKey is QHPKZKYPUHMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S3/c9-7(1-3-11)5-13-6-8(10)2-4-12/h7-12H,1-6H2.
What are the key properties of 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol?
1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol has a molecular weight of 242.43 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-sulfanylbutyl)sulfanyl-4-sulfanylbutan-2-ol is sourced from PubChem (CID 151586497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).