methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate

C9H12N2O2S — CID 134112818

IUPACmethyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/NC1CC1)SC
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)7(5-10)8(14-2)11-6-3-4-6/h6,11H,3-4H2,1-2H3/b8-7-
InChIKeyICCFEWCYBNEJEP-FPLPWBNLSA-N
MW212.27 g/mol
LogP1.01
Rot. Bonds4

About methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate

methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate (PubChem CID 134112818) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
PubChem CID134112818
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/NC1CC1)SC
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)7(5-10)8(14-2)11-6-3-4-6/h6,11H,3-4H2,1-2H3/b8-7-
InChIKeyICCFEWCYBNEJEP-FPLPWBNLSA-N
XLogP1.01
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate (CID 134112818) is methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate is COC(=O)/C(C#N)=C(/NC1CC1)SC.
What is the InChIKey of methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate?
The InChIKey is ICCFEWCYBNEJEP-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-13-9(12)7(5-10)8(14-2)11-6-3-4-6/h6,11H,3-4H2,1-2H3/b8-7-.
What are the key properties of methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate?
methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate has a molecular weight of 212.27 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 134112818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).