2-ethyl-2-sulfanylpropane-1,3-diol

C5H12O2S — CID 54462193

IUPAC2-ethyl-2-sulfanylpropane-1,3-diol
SMILESCCC(S)(CO)CO
InChIInChI=1S/C5H12O2S/c1-2-5(8,3-6)4-7/h6-8H,2-4H2,1H3
InChIKeyXCJKQGBWCFXGFQ-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.05
Rot. Bonds3

About 2-ethyl-2-sulfanylpropane-1,3-diol

2-ethyl-2-sulfanylpropane-1,3-diol (PubChem CID 54462193) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 2-ethyl-2-sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-sulfanylpropane-1,3-diol
PubChem CID54462193
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name2-ethyl-2-sulfanylpropane-1,3-diol
SMILESCCC(S)(CO)CO
InChIInChI=1S/C5H12O2S/c1-2-5(8,3-6)4-7/h6-8H,2-4H2,1H3
InChIKeyXCJKQGBWCFXGFQ-UHFFFAOYSA-N
XLogP0.05
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.05
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

3-Mercapto-3-methyl-1-butanol
CID 520682
2-Methyl-2-sulfanylpropan-1-ol
CID 12517151
2-Ethyl-2-sulfanylbutan-1-ol
CID 57395627
Trimethylolpropanetris thiol
CID 87854219
3-Mercapto-3-methylbutan-1-ol-d6
CID 131668435
2-Methyl-2-sulfanylbutan-1-ol
CID 11839185
4-Hydroxy-3,3-bis(hydroxymethyl)butane-2-thione
CID 20321751
2,2-Di-(hydroxymethyl)-butanethiol
CID 21217019
2-(Hydroxymethyl)-2-sulfanylpropane-1,3-diol
CID 21479512
2-(2-Sulfanylethyl)propane-1,3-diol
CID 53906515
2-Methyl-2-(2-sulfanylethyl)propane-1,3-diol
CID 53916130
2-Methyl-2-sulfanylpropane-1,3-diol
CID 54113811

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-sulfanylpropane-1,3-diol?
The IUPAC name of 2-ethyl-2-sulfanylpropane-1,3-diol (CID 54462193) is 2-ethyl-2-sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-sulfanylpropane-1,3-diol?
The canonical SMILES for 2-ethyl-2-sulfanylpropane-1,3-diol is CCC(S)(CO)CO.
What is the InChIKey of 2-ethyl-2-sulfanylpropane-1,3-diol?
The InChIKey is XCJKQGBWCFXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-2-5(8,3-6)4-7/h6-8H,2-4H2,1H3.
What are the key properties of 2-ethyl-2-sulfanylpropane-1,3-diol?
2-ethyl-2-sulfanylpropane-1,3-diol has a molecular weight of 136.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-sulfanylpropane-1,3-diol is sourced from PubChem (CID 54462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).