1-ethoxy-3-propylsulfanylpropan-2-ol

C8H18O2S — CID 63932362

IUPAC1-ethoxy-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)COCC
InChIInChI=1S/C8H18O2S/c1-3-5-11-7-8(9)6-10-4-2/h8-9H,3-7H2,1-2H3
InChIKeyJSUYFOYMYXSKKQ-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.53
Rot. Bonds7

About 1-ethoxy-3-propylsulfanylpropan-2-ol

1-ethoxy-3-propylsulfanylpropan-2-ol (PubChem CID 63932362) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-ethoxy-3-propylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-ethoxy-3-propylsulfanylpropan-2-ol
PubChem CID63932362
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name1-ethoxy-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)COCC
InChIInChI=1S/C8H18O2S/c1-3-5-11-7-8(9)6-10-4-2/h8-9H,3-7H2,1-2H3
InChIKeyJSUYFOYMYXSKKQ-UHFFFAOYSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-propylsulfanylpropan-2-ol?
The IUPAC name of 1-ethoxy-3-propylsulfanylpropan-2-ol (CID 63932362) is 1-ethoxy-3-propylsulfanylpropan-2-ol.
What is the SMILES notation for 1-ethoxy-3-propylsulfanylpropan-2-ol?
The canonical SMILES for 1-ethoxy-3-propylsulfanylpropan-2-ol is CCCSCC(O)COCC.
What is the InChIKey of 1-ethoxy-3-propylsulfanylpropan-2-ol?
The InChIKey is JSUYFOYMYXSKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-3-5-11-7-8(9)6-10-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-ethoxy-3-propylsulfanylpropan-2-ol?
1-ethoxy-3-propylsulfanylpropan-2-ol has a molecular weight of 178.30 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-propylsulfanylpropan-2-ol is sourced from PubChem (CID 63932362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).