1-sulfanylpentane-1,5-diol

C5H12O2S — CID 57040423

IUPAC1-sulfanylpentane-1,5-diol
SMILESOCCCCC(O)S
InChIInChI=1S/C5H12O2S/c6-4-2-1-3-5(7)8/h5-8H,1-4H2
InChIKeyJGQYAAABAYOIEM-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.40
Rot. Bonds4

About 1-sulfanylpentane-1,5-diol

1-sulfanylpentane-1,5-diol (PubChem CID 57040423) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 1-sulfanylpentane-1,5-diol.

Molecular Properties

Compound Name1-sulfanylpentane-1,5-diol
PubChem CID57040423
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name1-sulfanylpentane-1,5-diol
SMILESOCCCCC(O)S
InChIInChI=1S/C5H12O2S/c6-4-2-1-3-5(7)8/h5-8H,1-4H2
InChIKeyJGQYAAABAYOIEM-UHFFFAOYSA-N
XLogP0.40
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1,6-bis(sulfanyl)octane-1,8-diol
CID 139735028
5,5-bis(sulfanyl)pentan-1-ol
CID 57005113
1,2-bis(sulfanyl)hexane-1,6-diol
CID 175360461
hexacosane-1,8,19,26-tetrol
CID 167004997
heptacosane-1,10,27-triol
CID 56980866
hexadecane-1,8,16-triol
CID 11403100
1-sulfanyloctan-1-ol
CID 21400591
1-sulfanylheptan-1-ol
CID 10441848
6-sulfanylhexane-1,5-diol
CID 87070594
1-aminoheptane-1,2,7-triol
CID 87845993
6,6,6-tris(sulfanyl)hexane-1,5-diol
CID 89422514
tridecane-1,4,5,13-tetrol
CID 57164237

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylpentane-1,5-diol?
The IUPAC name of 1-sulfanylpentane-1,5-diol (CID 57040423) is 1-sulfanylpentane-1,5-diol.
What is the SMILES notation for 1-sulfanylpentane-1,5-diol?
The canonical SMILES for 1-sulfanylpentane-1,5-diol is OCCCCC(O)S.
What is the InChIKey of 1-sulfanylpentane-1,5-diol?
The InChIKey is JGQYAAABAYOIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c6-4-2-1-3-5(7)8/h5-8H,1-4H2.
What are the key properties of 1-sulfanylpentane-1,5-diol?
1-sulfanylpentane-1,5-diol has a molecular weight of 136.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpentane-1,5-diol is sourced from PubChem (CID 57040423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).