diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate

C13H19NO6S2 — CID 10915058

IUPACdiethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate
SMILESCCOC(=O)C(SC(=S)N1C(=O)OCC1(C)C)C(=O)OCC
InChIInChI=1S/C13H19NO6S2/c1-5-18-9(15)8(10(16)19-6-2)22-12(21)14-11(17)20-7-13(14,3)4/h8H,5-7H2,1-4H3
InChIKeyAUBBSLGDJXNKNO-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.73
Rot. Bonds5

About diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate

diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate (PubChem CID 10915058) has the molecular formula C13H19NO6S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate
PubChem CID10915058
Molecular FormulaC13H19NO6S2
Molecular Weight349.43 g/mol
Exact Mass349.07
IUPAC Namediethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate
SMILESCCOC(=O)C(SC(=S)N1C(=O)OCC1(C)C)C(=O)OCC
InChIInChI=1S/C13H19NO6S2/c1-5-18-9(15)8(10(16)19-6-2)22-12(21)14-11(17)20-7-13(14,3)4/h8H,5-7H2,1-4H3
InChIKeyAUBBSLGDJXNKNO-UHFFFAOYSA-N
XLogP1.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate
CID 134066419
diethyl 2-(2-phenylpyridazine-1-carbothioyl)sulfanylpropanedioate
CID 18736476
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
CID 66867779
ethyl 2-[4-(1-ethoxy-1-oxopropan-2-yl)sulfanylcarbothioyloxy-3,3-dimethylpiperazin-1-yl]oxycarbothioylsulfanylpropanoate
CID 59107933
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate
CID 144724406
3-(1-aminoethyl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 145346224
ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate
CID 123209711
diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
CID 102129158
ethyl (2,2,4-trimethylpyrrolidine-1-carbothioyl)sulfanylformate
CID 54434760
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
CID 131888286

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate (CID 10915058) is diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate is CCOC(=O)C(SC(=S)N1C(=O)OCC1(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate?
The InChIKey is AUBBSLGDJXNKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S2/c1-5-18-9(15)8(10(16)19-6-2)22-12(21)14-11(17)20-7-13(14,3)4/h8H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate?
diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate has a molecular weight of 349.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate is sourced from PubChem (CID 10915058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).