2-ethyl-2-(sulfanylmethyl)propane-1,3-diol

C6H14O2S — CID 21217019

IUPAC2-ethyl-2-(sulfanylmethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CS
InChIInChI=1S/C6H14O2S/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
InChIKeyMFDLGGHTCMGAFW-UHFFFAOYSA-N
MW150.24 g/mol
LogP0.30
Rot. Bonds4

About 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol

2-ethyl-2-(sulfanylmethyl)propane-1,3-diol (PubChem CID 21217019) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(sulfanylmethyl)propane-1,3-diol
PubChem CID21217019
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name2-ethyl-2-(sulfanylmethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CS
InChIInChI=1S/C6H14O2S/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
InChIKeyMFDLGGHTCMGAFW-UHFFFAOYSA-N
XLogP0.30
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Bis(hydroxymethyl)-3-mercaptopropanol
CID 18786215
Trimethylolpropanetris thiol
CID 87854219
2-Methyl-2-(sulfanylmethyl)butan-1-ol
CID 13353283
2,3-Dimethyl-2-(sulfanylmethyl)butan-1-ol
CID 13353284
2,2-Di-hydroxymethyl-pentan-1-thiol
CID 15021997
2,2-Di-hydroxymethyl-3,3-dimethyl-butan-1-thiol
CID 19373362
3,3-Dimethyl-2-mercaptomethylbutan-1-ol
CID 19990620
2,2-Di-hydroxymethyl-3-methyl-butan-1-thiol
CID 20075566
4-Hydroxy-3,3-bis(hydroxymethyl)butane-2-thione
CID 20321751
2,2-Dimethyl-4-sulfanylbutane-1,3-diol
CID 20365723
2,2-Dimethyl-3,4-bis(sulfanyl)butan-1-ol
CID 20365730
2-Methyl-2-(2-methylsulfanylethyl)propane-1,3-diol
CID 20669297

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol (CID 21217019) is 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol is CCC(CO)(CO)CS.
What is the InChIKey of 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol?
The InChIKey is MFDLGGHTCMGAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol?
2-ethyl-2-(sulfanylmethyl)propane-1,3-diol has a molecular weight of 150.24 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(sulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 21217019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).