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3,3-Diethoxypropanethioamide

CAT: 0926-DFC90589-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-DFC90589-02Size:1 g
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CAS Number
1378905-89-5
MDL Number
MFCD16036557
Smiles
CCOC (CC (=S) N) OCC
Molecular Formula
C7H15NO2S
Molecular Weight
177.27 g/mol
Controlled
No

Chemical Information

3,3-Diethoxypropanethioamide
CAS Number1378905-89-5
PubChem CID91756319
IUPAC Name3,3-diethoxypropanethioamide
Molecular FormulaC7H15NO2S
Molecular Weight177.27
XLogP0.3
Topological Polar Surface Area76.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity113
SMILES
CCOC(CC(=S)N)OCC
InChI
InChI=1S/C7H15NO2S/c1-3-9-7(10-4-2)5-6(8)11/h7H,3-5H2,1-2H3,(H2,8,11)
InChIKey
BZABVZOANCFYCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3-Diethoxypropanethioamide
CAS: 1378905-89-5
CID: 91756319
Formula: C7H15NO2S
MW: 177.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.27
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass177.08234989
Monoisotopic Mass177.08234989
Topological Polar Surface Area76.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity113
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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