6-(disulfanyl)hexane-1,5-diol

C6H14O2S2 — CID 138559700

IUPAC6-(disulfanyl)hexane-1,5-diol
SMILESOCCCCC(O)CSS
InChIInChI=1S/C6H14O2S2/c7-4-2-1-3-6(8)5-10-9/h6-9H,1-5H2
InChIKeyTWGWVFSGLBYXCP-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.09
Rot. Bonds6

About 6-(disulfanyl)hexane-1,5-diol

6-(disulfanyl)hexane-1,5-diol (PubChem CID 138559700) has the molecular formula C6H14O2S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 6-(disulfanyl)hexane-1,5-diol.

Molecular Properties

Compound Name6-(disulfanyl)hexane-1,5-diol
PubChem CID138559700
Molecular FormulaC6H14O2S2
Molecular Weight182.31 g/mol
Exact Mass182.04
IUPAC Name6-(disulfanyl)hexane-1,5-diol
SMILESOCCCCC(O)CSS
InChIInChI=1S/C6H14O2S2/c7-4-2-1-3-6(8)5-10-9/h6-9H,1-5H2
InChIKeyTWGWVFSGLBYXCP-UHFFFAOYSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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
6-sulfanylhexane-1,5-diol
CID 87070594
tridecane-1,4,13-triol
CID 90439734
hexadecane-1,3,16-triol
CID 90439794
octadecane-1,3,18-triol
CID 90439804
(5R)-heptane-1,5-diol
CID 170849468
1-sulfanylpentane-1,5-diol
CID 57040423
7-methoxyheptane-1,5-diol
CID 57129669
undecane-1,9-diol
CID 56629636
decane-1,8-diol
CID 160857478

Frequently Asked Questions

What is the IUPAC name of 6-(disulfanyl)hexane-1,5-diol?
The IUPAC name of 6-(disulfanyl)hexane-1,5-diol (CID 138559700) is 6-(disulfanyl)hexane-1,5-diol.
What is the SMILES notation for 6-(disulfanyl)hexane-1,5-diol?
The canonical SMILES for 6-(disulfanyl)hexane-1,5-diol is OCCCCC(O)CSS.
What is the InChIKey of 6-(disulfanyl)hexane-1,5-diol?
The InChIKey is TWGWVFSGLBYXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S2/c7-4-2-1-3-6(8)5-10-9/h6-9H,1-5H2.
What are the key properties of 6-(disulfanyl)hexane-1,5-diol?
6-(disulfanyl)hexane-1,5-diol has a molecular weight of 182.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(disulfanyl)hexane-1,5-diol is sourced from PubChem (CID 138559700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).