1,1-diethoxypropane-2-thiol

C7H16O2S — CID 23462764

IUPAC1,1-diethoxypropane-2-thiol
SMILESCCOC(OCC)C(C)S
InChIInChI=1S/C7H16O2S/c1-4-8-7(6(3)10)9-5-2/h6-7,10H,4-5H2,1-3H3
InChIKeyDHVKTGABILPVCH-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.70
Rot. Bonds5

About 1,1-diethoxypropane-2-thiol

1,1-diethoxypropane-2-thiol (PubChem CID 23462764) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 1,1-diethoxypropane-2-thiol.

Molecular Properties

Compound Name1,1-diethoxypropane-2-thiol
PubChem CID23462764
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name1,1-diethoxypropane-2-thiol
SMILESCCOC(OCC)C(C)S
InChIInChI=1S/C7H16O2S/c1-4-8-7(6(3)10)9-5-2/h6-7,10H,4-5H2,1-3H3
InChIKeyDHVKTGABILPVCH-UHFFFAOYSA-N
XLogP1.70
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.70
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 1,1-diethoxypropane-2-thiol?
The IUPAC name of 1,1-diethoxypropane-2-thiol (CID 23462764) is 1,1-diethoxypropane-2-thiol.
What is the SMILES notation for 1,1-diethoxypropane-2-thiol?
The canonical SMILES for 1,1-diethoxypropane-2-thiol is CCOC(OCC)C(C)S.
What is the InChIKey of 1,1-diethoxypropane-2-thiol?
The InChIKey is DHVKTGABILPVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-4-8-7(6(3)10)9-5-2/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxypropane-2-thiol?
1,1-diethoxypropane-2-thiol has a molecular weight of 164.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxypropane-2-thiol is sourced from PubChem (CID 23462764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).