methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate

C16H16N2O3S — CID 51414173

IUPACmethyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate
SMILESCOC(=O)/C(C#N)=C1/[C@@H]2CC[C@@H](C)[C@H]1C(=O)C(C#N)=C2SC
InChIInChI=1S/C16H16N2O3S/c1-8-4-5-9-13(10(6-17)16(20)21-2)12(8)14(19)11(7-18)15(9)22-3/h8-9,12H,4-5H2,1-3H3/b13-10-/t8-,9+,12-/m1/s1
InChIKeyVTNUUNLCRFINGS-BLSZMDOFSA-N
MW316.38 g/mol
LogP2.37
Rot. Bonds2

About methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate

methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate (PubChem CID 51414173) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate
PubChem CID51414173
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate
SMILESCOC(=O)/C(C#N)=C1/[C@@H]2CC[C@@H](C)[C@H]1C(=O)C(C#N)=C2SC
InChIInChI=1S/C16H16N2O3S/c1-8-4-5-9-13(10(6-17)16(20)21-2)12(8)14(19)11(7-18)15(9)22-3/h8-9,12H,4-5H2,1-3H3/b13-10-/t8-,9+,12-/m1/s1
InChIKeyVTNUUNLCRFINGS-BLSZMDOFSA-N
XLogP2.37
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate
CID 4127806
methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate
CID 143189077
methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 51682642
methyl 2-cyano-2-piperidin-4-ylideneacetate
CID 84657317
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
CID 23260975
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 27276429
methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
CID 134112818
methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 73202331
dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate
CID 14711595

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate?
The IUPAC name of methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate (CID 51414173) is methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate.
What is the SMILES notation for methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate?
The canonical SMILES for methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate is COC(=O)/C(C#N)=C1/[C@@H]2CC[C@@H](C)[C@H]1C(=O)C(C#N)=C2SC.
What is the InChIKey of methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate?
The InChIKey is VTNUUNLCRFINGS-BLSZMDOFSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-8-4-5-9-13(10(6-17)16(20)21-2)12(8)14(19)11(7-18)15(9)22-3/h8-9,12H,4-5H2,1-3H3/b13-10-/t8-,9+,12-/m1/s1.
What are the key properties of methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate?
methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate has a molecular weight of 316.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate is sourced from PubChem (CID 51414173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).