1-ethylsulfanylpropane-1,2-diol

C5H12O2S — CID 87617073

IUPAC1-ethylsulfanylpropane-1,2-diol
SMILESCCSC(O)C(C)O
InChIInChI=1S/C5H12O2S/c1-3-8-5(7)4(2)6/h4-7H,3H2,1-2H3
InChIKeyNPXJJGUSZFHPJK-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.44
Rot. Bonds3

About 1-ethylsulfanylpropane-1,2-diol

1-ethylsulfanylpropane-1,2-diol (PubChem CID 87617073) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 1-ethylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-ethylsulfanylpropane-1,2-diol
PubChem CID87617073
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name1-ethylsulfanylpropane-1,2-diol
SMILESCCSC(O)C(C)O
InChIInChI=1S/C5H12O2S/c1-3-8-5(7)4(2)6/h4-7H,3H2,1-2H3
InChIKeyNPXJJGUSZFHPJK-UHFFFAOYSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethylsulfanylpropane-1,2-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

bis(ethylsulfanyl)methanol
CID 175288915
1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol
CID 88843555
1,4-bis(ethylsulfanyl)butane-1,4-diol
CID 88730101
2-ethylsulfanylbutane
CID 521270
(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal
CID 162131152
(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol
CID 118442091
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
promethium;propan-2-ol
CID 174475698
(2S)-1-ethylsulfanylpropan-2-ol
CID 10866320
2-ethylsulfanyl-1-methylsulfanylpropane
CID 86127985
zinc bis(2-ethylsulfanylpropanoate)
CID 87181649
octane;propan-2-ol
CID 160746796

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylpropane-1,2-diol?
The IUPAC name of 1-ethylsulfanylpropane-1,2-diol (CID 87617073) is 1-ethylsulfanylpropane-1,2-diol.
What is the SMILES notation for 1-ethylsulfanylpropane-1,2-diol?
The canonical SMILES for 1-ethylsulfanylpropane-1,2-diol is CCSC(O)C(C)O.
What is the InChIKey of 1-ethylsulfanylpropane-1,2-diol?
The InChIKey is NPXJJGUSZFHPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-3-8-5(7)4(2)6/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethylsulfanylpropane-1,2-diol?
1-ethylsulfanylpropane-1,2-diol has a molecular weight of 136.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylpropane-1,2-diol is sourced from PubChem (CID 87617073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).