ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

C13H16N2O3S — CID 10967911

IUPACethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CNC(=S)NC1(O)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-2-18-11(16)10-8-14-12(19)15-13(10,17)9-6-4-3-5-7-9/h3-7,10,17H,2,8H2,1H3,(H2,14,15,19)
InChIKeyWDFFRORURSKJRC-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.49
Rot. Bonds3

About ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 10967911) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID10967911
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CNC(=S)NC1(O)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-2-18-11(16)10-8-14-12(19)15-13(10,17)9-6-4-3-5-7-9/h3-7,10,17H,2,8H2,1H3,(H2,14,15,19)
InChIKeyWDFFRORURSKJRC-UHFFFAOYSA-N
XLogP0.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
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CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl 2-phenyl-2-propan-2-yloxycyclopropane-1-carboxylate
CID 568159
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl 4-hydroxy-5-methyl-5-phenyl-6-sulfanylidenediazinane-3-carboxylate
CID 56697993
ethyl 2-(3-aminopropyl)-2-phenylcyclopentane-1-carboxylate
CID 21330521
ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
CID 11514306
CID 101241031
CID 101241031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 10967911) is ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is CCOC(=O)C1CNC(=S)NC1(O)c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is WDFFRORURSKJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-18-11(16)10-8-14-12(19)15-13(10,17)9-6-4-3-5-7-9/h3-7,10,17H,2,8H2,1H3,(H2,14,15,19).
What are the key properties of ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 10967911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).