ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate

C14H18N2O3S — CID 56697993

IUPACethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate
SMILESCCOC(=O)C1NNC(=S)C(C)(c2ccccc2)C1O
InChIInChI=1S/C14H18N2O3S/c1-3-19-12(18)10-11(17)14(2,13(20)16-15-10)9-7-5-4-6-8-9/h4-8,10-11,15,17H,3H2,1-2H3,(H,16,20)
InChIKeyISRBTKMHAVEJSH-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.67
Rot. Bonds3

About ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate

ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate (PubChem CID 56697993) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate
PubChem CID56697993
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate
SMILESCCOC(=O)C1NNC(=S)C(C)(c2ccccc2)C1O
InChIInChI=1S/C14H18N2O3S/c1-3-19-12(18)10-11(17)14(2,13(20)16-15-10)9-7-5-4-6-8-9/h4-8,10-11,15,17H,3H2,1-2H3,(H,16,20)
InChIKeyISRBTKMHAVEJSH-UHFFFAOYSA-N
XLogP0.67
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 10967911
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl 2-methyl-2-phenyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 12859642
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
diethyl 5-hydroxy-1,6-dimethyl-5-phenylpiperidine-3,4-dicarboxylate
CID 75011540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate (CID 56697993) is ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate is CCOC(=O)C1NNC(=S)C(C)(c2ccccc2)C1O.
What is the InChIKey of ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate?
The InChIKey is ISRBTKMHAVEJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-19-12(18)10-11(17)14(2,13(20)16-15-10)9-7-5-4-6-8-9/h4-8,10-11,15,17H,3H2,1-2H3,(H,16,20).
What are the key properties of ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate?
ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate is sourced from PubChem (CID 56697993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).