2-ethyl-5-sulfanylpentane-1,3-diol

C7H16O2S — CID 57078966

IUPAC2-ethyl-5-sulfanylpentane-1,3-diol
SMILESCCC(CO)C(O)CCS
InChIInChI=1S/C7H16O2S/c1-2-6(5-8)7(9)3-4-10/h6-10H,2-5H2,1H3
InChIKeyHBRWZBNIICOSLD-UHFFFAOYSA-N
MW164.27 g/mol
LogP0.69
Rot. Bonds5

About 2-ethyl-5-sulfanylpentane-1,3-diol

2-ethyl-5-sulfanylpentane-1,3-diol (PubChem CID 57078966) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-ethyl-5-sulfanylpentane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-5-sulfanylpentane-1,3-diol
PubChem CID57078966
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name2-ethyl-5-sulfanylpentane-1,3-diol
SMILESCCC(CO)C(O)CCS
InChIInChI=1S/C7H16O2S/c1-2-6(5-8)7(9)3-4-10/h6-10H,2-5H2,1H3
InChIKeyHBRWZBNIICOSLD-UHFFFAOYSA-N
XLogP0.69
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
CID 174808442
4-ethylhexane-1,3-diol
CID 57229845
2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
CID 161019613
2,5-bis(sulfanyl)pentane-1,3-diol
CID 57002171
2,3-dimethylhexane-2,4-diol;2-ethylhexane-1,3-diol
CID 175336862
(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
2-ethylhexane-1,3-diol;octane-1,3-diol
CID 160572905
1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol
CID 155461515
2-ethyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 90222237
1,4-bis(sulfanyl)butane-1,2-diol
CID 22316279

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-sulfanylpentane-1,3-diol?
The IUPAC name of 2-ethyl-5-sulfanylpentane-1,3-diol (CID 57078966) is 2-ethyl-5-sulfanylpentane-1,3-diol.
What is the SMILES notation for 2-ethyl-5-sulfanylpentane-1,3-diol?
The canonical SMILES for 2-ethyl-5-sulfanylpentane-1,3-diol is CCC(CO)C(O)CCS.
What is the InChIKey of 2-ethyl-5-sulfanylpentane-1,3-diol?
The InChIKey is HBRWZBNIICOSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-2-6(5-8)7(9)3-4-10/h6-10H,2-5H2,1H3.
What are the key properties of 2-ethyl-5-sulfanylpentane-1,3-diol?
2-ethyl-5-sulfanylpentane-1,3-diol has a molecular weight of 164.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-sulfanylpentane-1,3-diol is sourced from PubChem (CID 57078966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).