(2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate

C16H17NO4S — CID 146662330

IUPAC(2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)OC=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H17NO4S/c17-13(9-22)16(20)21-8-12-14(18)6-11(7-15(12)19)10-4-2-1-3-5-10/h1-5,8,11,13,22H,6-7,9,17H2/b12-8-
InChIKeyRARDKGINVJAJCY-WQLSENKSSA-N
MW319.38 g/mol
LogP1.39
Rot. Bonds4

About (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate

(2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate (PubChem CID 146662330) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate
PubChem CID146662330
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)OC=C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H17NO4S/c17-13(9-22)16(20)21-8-12-14(18)6-11(7-15(12)19)10-4-2-1-3-5-10/h1-5,8,11,13,22H,6-7,9,17H2/b12-8-
InChIKeyRARDKGINVJAJCY-WQLSENKSSA-N
XLogP1.39
TPSA86.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
2-(dimethylaminomethylidene)-5-phenylcyclohexane-1,3-dione
CID 10890110
2-methylidene-5-phenylcyclohexane-1,3-dione
CID 54567672
2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid
CID 135511326
1-benzoyl-6-phenyl-6,7-dihydro-5H-indol-4-one
CID 18317495
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
diphenoxyboranyl (2R)-2-amino-3-sulfanylpropanoate
CID 159429647
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
(7R)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 51902313
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
5-phenyloxolane-2,3-dione
CID 14450727
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200

Frequently Asked Questions

What is the IUPAC name of (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate?
The IUPAC name of (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate (CID 146662330) is (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate?
The canonical SMILES for (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate is NC(CS)C(=O)OC=C1C(=O)CC(c2ccccc2)CC1=O.
What is the InChIKey of (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate?
The InChIKey is RARDKGINVJAJCY-WQLSENKSSA-N. The full InChI is InChI=1S/C16H17NO4S/c17-13(9-22)16(20)21-8-12-14(18)6-11(7-15(12)19)10-4-2-1-3-5-10/h1-5,8,11,13,22H,6-7,9,17H2/b12-8-.
What are the key properties of (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate?
(2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate has a molecular weight of 319.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxo-4-phenylcyclohexylidene)methyl 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 146662330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).