methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

C12H12N2O3S — CID 917124

IUPACmethyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1
InChIInChI=1S/C12H12N2O3S/c1-17-11(16)8-9(7-5-3-2-4-6-7)13-12(18)14-10(8)15/h2-6,8-9H,1H3,(H2,13,14,15,18)/t8-,9-/m1/s1
InChIKeyDRCHGWPEXACMMZ-RKDXNWHRSA-N
MW264.31 g/mol
LogP0.52
Rot. Bonds2

About methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 917124) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID917124
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1
InChIInChI=1S/C12H12N2O3S/c1-17-11(16)8-9(7-5-3-2-4-6-7)13-12(18)14-10(8)15/h2-6,8-9H,1H3,(H2,13,14,15,18)/t8-,9-/m1/s1
InChIKeyDRCHGWPEXACMMZ-RKDXNWHRSA-N
XLogP0.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
CID 12996378
methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 4157023
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl 4-hydroxy-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 70987709
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 2802399
5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 805159
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 3451959

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 917124) is methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is COC(=O)[C@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1.
What is the InChIKey of methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is DRCHGWPEXACMMZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-11(16)8-9(7-5-3-2-4-6-7)13-12(18)14-10(8)15/h2-6,8-9H,1H3,(H2,13,14,15,18)/t8-,9-/m1/s1.
What are the key properties of methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 917124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).