3,3-diethoxypropane-1-thiol

C7H16O2S — CID 164819935

IUPAC3,3-diethoxypropane-1-thiol
SMILESCCOC(CCS)OCC
InChIInChI=1S/C7H16O2S/c1-3-8-7(5-6-10)9-4-2/h7,10H,3-6H2,1-2H3
InChIKeyYMZHMBJQOCWACI-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.71
Rot. Bonds6

About 3,3-diethoxypropane-1-thiol

3,3-diethoxypropane-1-thiol (PubChem CID 164819935) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 3,3-diethoxypropane-1-thiol.

Molecular Properties

Compound Name3,3-diethoxypropane-1-thiol
PubChem CID164819935
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name3,3-diethoxypropane-1-thiol
SMILESCCOC(CCS)OCC
InChIInChI=1S/C7H16O2S/c1-3-8-7(5-6-10)9-4-2/h7,10H,3-6H2,1-2H3
InChIKeyYMZHMBJQOCWACI-UHFFFAOYSA-N
XLogP1.71
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropane-1-thiol?
The IUPAC name of 3,3-diethoxypropane-1-thiol (CID 164819935) is 3,3-diethoxypropane-1-thiol.
What is the SMILES notation for 3,3-diethoxypropane-1-thiol?
The canonical SMILES for 3,3-diethoxypropane-1-thiol is CCOC(CCS)OCC.
What is the InChIKey of 3,3-diethoxypropane-1-thiol?
The InChIKey is YMZHMBJQOCWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-3-8-7(5-6-10)9-4-2/h7,10H,3-6H2,1-2H3.
What are the key properties of 3,3-diethoxypropane-1-thiol?
3,3-diethoxypropane-1-thiol has a molecular weight of 164.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropane-1-thiol is sourced from PubChem (CID 164819935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).