6-sulfanylhexane-1,5-diol

C6H14O2S — CID 87070594

IUPAC6-sulfanylhexane-1,5-diol
SMILESOCCCCC(O)CS
InChIInChI=1S/C6H14O2S/c7-4-2-1-3-6(8)5-9/h6-9H,1-5H2
InChIKeyLYFHNDJEAINTGU-UHFFFAOYSA-N
MW150.24 g/mol
LogP0.44
Rot. Bonds5

About 6-sulfanylhexane-1,5-diol

6-sulfanylhexane-1,5-diol (PubChem CID 87070594) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 6-sulfanylhexane-1,5-diol.

Molecular Properties

Compound Name6-sulfanylhexane-1,5-diol
PubChem CID87070594
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name6-sulfanylhexane-1,5-diol
SMILESOCCCCC(O)CS
InChIInChI=1S/C6H14O2S/c7-4-2-1-3-6(8)5-9/h6-9H,1-5H2
InChIKeyLYFHNDJEAINTGU-UHFFFAOYSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
tridecane-1,4,13-triol
CID 90439734
hexadecane-1,3,16-triol
CID 90439794
octadecane-1,3,18-triol
CID 90439804
1-sulfanylpentadecan-2-ol
CID 19983401
(5R)-heptane-1,5-diol
CID 170849468
hexane-1,2,6-triol;bis(2-sulfanylacetic acid)
CID 88802722
6-(disulfanyl)hexane-1,5-diol
CID 138559700
1-sulfanylpentane-1,5-diol
CID 57040423
undecane-1,9-diol
CID 56629636

Frequently Asked Questions

What is the IUPAC name of 6-sulfanylhexane-1,5-diol?
The IUPAC name of 6-sulfanylhexane-1,5-diol (CID 87070594) is 6-sulfanylhexane-1,5-diol.
What is the SMILES notation for 6-sulfanylhexane-1,5-diol?
The canonical SMILES for 6-sulfanylhexane-1,5-diol is OCCCCC(O)CS.
What is the InChIKey of 6-sulfanylhexane-1,5-diol?
The InChIKey is LYFHNDJEAINTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c7-4-2-1-3-6(8)5-9/h6-9H,1-5H2.
What are the key properties of 6-sulfanylhexane-1,5-diol?
6-sulfanylhexane-1,5-diol has a molecular weight of 150.24 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylhexane-1,5-diol is sourced from PubChem (CID 87070594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).