6,6,6-tris(sulfanyl)hexane-1,5-diol

C6H14O2S3 — CID 89422514

IUPAC6,6,6-tris(sulfanyl)hexane-1,5-diol
SMILESOCCCCC(O)C(S)(S)S
InChIInChI=1S/C6H14O2S3/c7-4-2-1-3-5(8)6(9,10)11/h5,7-11H,1-4H2
InChIKeyUYPAHPQVEWAWSR-UHFFFAOYSA-N
MW214.38 g/mol
LogP0.95
Rot. Bonds5

About 6,6,6-tris(sulfanyl)hexane-1,5-diol

6,6,6-tris(sulfanyl)hexane-1,5-diol (PubChem CID 89422514) has the molecular formula C6H14O2S3 and a molecular weight of 214.38 g/mol. Its IUPAC name is 6,6,6-tris(sulfanyl)hexane-1,5-diol.

Molecular Properties

Compound Name6,6,6-tris(sulfanyl)hexane-1,5-diol
PubChem CID89422514
Molecular FormulaC6H14O2S3
Molecular Weight214.38 g/mol
Exact Mass214.02
IUPAC Name6,6,6-tris(sulfanyl)hexane-1,5-diol
SMILESOCCCCC(O)C(S)(S)S
InChIInChI=1S/C6H14O2S3/c7-4-2-1-3-5(8)6(9,10)11/h5,7-11H,1-4H2
InChIKeyUYPAHPQVEWAWSR-UHFFFAOYSA-N
XLogP0.95
TPSA40.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-methyltetradecane-1,12,13-triol
CID 90439785
16-methylheptadecane-1,15,16-triol
CID 90439756
1-sulfanylpentane-1,5-diol
CID 57040423
1,1,1-tris(sulfanyl)pentan-2-ol
CID 89422336
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
5,5-bis(sulfanyl)pentan-1-ol
CID 57005113
heptacosane-1,10,27-triol
CID 56980866
1,2-bis(sulfanyl)hexane-1,6-diol
CID 175360461
6-sulfanylhexane-1,5-diol
CID 87070594
5-tert-butyl-7,7-dimethyloctane-1,6-diol
CID 175277309
tridecane-1,4,5,13-tetrol
CID 57164237

Frequently Asked Questions

What is the IUPAC name of 6,6,6-tris(sulfanyl)hexane-1,5-diol?
The IUPAC name of 6,6,6-tris(sulfanyl)hexane-1,5-diol (CID 89422514) is 6,6,6-tris(sulfanyl)hexane-1,5-diol.
What is the SMILES notation for 6,6,6-tris(sulfanyl)hexane-1,5-diol?
The canonical SMILES for 6,6,6-tris(sulfanyl)hexane-1,5-diol is OCCCCC(O)C(S)(S)S.
What is the InChIKey of 6,6,6-tris(sulfanyl)hexane-1,5-diol?
The InChIKey is UYPAHPQVEWAWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S3/c7-4-2-1-3-5(8)6(9,10)11/h5,7-11H,1-4H2.
What are the key properties of 6,6,6-tris(sulfanyl)hexane-1,5-diol?
6,6,6-tris(sulfanyl)hexane-1,5-diol has a molecular weight of 214.38 g/mol, XLogP of 0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-tris(sulfanyl)hexane-1,5-diol is sourced from PubChem (CID 89422514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).