3-ethoxy-2-sulfanylpropan-1-ol

C5H12O2S — CID 57205564

IUPAC3-ethoxy-2-sulfanylpropan-1-ol
SMILESCCOCC(S)CO
InChIInChI=1S/C5H12O2S/c1-2-7-4-5(8)3-6/h5-6,8H,2-4H2,1H3
InChIKeyZYCAPCODTQXSGQ-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.31
Rot. Bonds4

About 3-ethoxy-2-sulfanylpropan-1-ol

3-ethoxy-2-sulfanylpropan-1-ol (PubChem CID 57205564) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 3-ethoxy-2-sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-ethoxy-2-sulfanylpropan-1-ol
PubChem CID57205564
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name3-ethoxy-2-sulfanylpropan-1-ol
SMILESCCOCC(S)CO
InChIInChI=1S/C5H12O2S/c1-2-7-4-5(8)3-6/h5-6,8H,2-4H2,1H3
InChIKeyZYCAPCODTQXSGQ-UHFFFAOYSA-N
XLogP0.31
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-sulfanylpropan-1-ol?
The IUPAC name of 3-ethoxy-2-sulfanylpropan-1-ol (CID 57205564) is 3-ethoxy-2-sulfanylpropan-1-ol.
What is the SMILES notation for 3-ethoxy-2-sulfanylpropan-1-ol?
The canonical SMILES for 3-ethoxy-2-sulfanylpropan-1-ol is CCOCC(S)CO.
What is the InChIKey of 3-ethoxy-2-sulfanylpropan-1-ol?
The InChIKey is ZYCAPCODTQXSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-2-7-4-5(8)3-6/h5-6,8H,2-4H2,1H3.
What are the key properties of 3-ethoxy-2-sulfanylpropan-1-ol?
3-ethoxy-2-sulfanylpropan-1-ol has a molecular weight of 136.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-sulfanylpropan-1-ol is sourced from PubChem (CID 57205564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).