ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate

C14H20N2O2S — CID 153394820

IUPACethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate
SMILESCC.COC(=O)c1cccc2c1NC(=S)C(C)(C)N2
InChIInChI=1S/C12H14N2O2S.C2H6/c1-12(2)11(17)13-9-7(10(15)16-3)5-4-6-8(9)14-12;1-2/h4-6,14H,1-3H3,(H,13,17);1-2H3
InChIKeyVXAXIMQEFHCAAY-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.44
Rot. Bonds1

About ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate

ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate (PubChem CID 153394820) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate
PubChem CID153394820
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate
SMILESCC.COC(=O)c1cccc2c1NC(=S)C(C)(C)N2
InChIInChI=1S/C12H14N2O2S.C2H6/c1-12(2)11(17)13-9-7(10(15)16-3)5-4-6-8(9)14-12;1-2/h4-6,14H,1-3H3,(H,13,17);1-2H3
InChIKeyVXAXIMQEFHCAAY-UHFFFAOYSA-N
XLogP3.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
methyl 3,3-dimethyl-2-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115095853
methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
CID 115095848
methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115096573
dimethyl 4a,5,10,10a-tetrahydrophenazine-1,6-dicarboxylate
CID 163111426
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate?
The IUPAC name of ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate (CID 153394820) is ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate.
What is the SMILES notation for ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate?
The canonical SMILES for ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate is CC.COC(=O)c1cccc2c1NC(=S)C(C)(C)N2.
What is the InChIKey of ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate?
The InChIKey is VXAXIMQEFHCAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S.C2H6/c1-12(2)11(17)13-9-7(10(15)16-3)5-4-6-8(9)14-12;1-2/h4-6,14H,1-3H3,(H,13,17);1-2H3.
What are the key properties of ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate?
ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate is sourced from PubChem (CID 153394820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).