O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate

C11H23NOS — CID 12619328

IUPACO-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate
SMILESCCOC(=S)C(C)(C)CN(CC)CC
InChIInChI=1S/C11H23NOS/c1-6-12(7-2)9-11(4,5)10(14)13-8-3/h6-9H2,1-5H3
InChIKeyRGYCQJCEAVUXOZ-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.72
Rot. Bonds6

About O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate

O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate (PubChem CID 12619328) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameO-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate
PubChem CID12619328
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameO-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate
SMILESCCOC(=S)C(C)(C)CN(CC)CC
InChIInChI=1S/C11H23NOS/c1-6-12(7-2)9-11(4,5)10(14)13-8-3/h6-9H2,1-5H3
InChIKeyRGYCQJCEAVUXOZ-UHFFFAOYSA-N
XLogP2.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate?
The IUPAC name of O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate (CID 12619328) is O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate.
What is the SMILES notation for O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate?
The canonical SMILES for O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate is CCOC(=S)C(C)(C)CN(CC)CC.
What is the InChIKey of O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate?
The InChIKey is RGYCQJCEAVUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-6-12(7-2)9-11(4,5)10(14)13-8-3/h6-9H2,1-5H3.
What are the key properties of O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate?
O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate has a molecular weight of 217.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(diethylamino)-2,2-dimethylpropanethioate is sourced from PubChem (CID 12619328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).