methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate

C11H16N2O2S2 — CID 58407909

IUPACmethyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/NC1CCCCC1)SS
InChIInChI=1S/C11H16N2O2S2/c1-15-11(14)9(7-12)10(17-16)13-8-5-3-2-4-6-8/h8,13,16H,2-6H2,1H3/b10-9-
InChIKeyGMFHPFCUJNSGSP-KTKRTIGZSA-N
MW272.39 g/mol
LogP2.39
Rot. Bonds4

About methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate

methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate (PubChem CID 58407909) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate
PubChem CID58407909
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Namemethyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/NC1CCCCC1)SS
InChIInChI=1S/C11H16N2O2S2/c1-15-11(14)9(7-12)10(17-16)13-8-5-3-2-4-6-8/h8,13,16H,2-6H2,1H3/b10-9-
InChIKeyGMFHPFCUJNSGSP-KTKRTIGZSA-N
XLogP2.39
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate with MolForge

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Related Compounds

methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
CID 134112818
(Z)-2-cyano-3-(cyclopentylamino)but-2-enamide
CID 934086
(E)-2-cyano-3-(cyclopentylamino)but-2-enamide
CID 662580
methyl N-cyclohexadecylcarbamate
CID 131977131
methyl (E)-3-(cyclohexylamino)-2-(trifluoromethylsulfanyl)but-2-enoate
CID 102114282
methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 94855177
1-cycloheptyl-3-methoxyurea
CID 126986046
2-(cyanomethylsulfanyl)-N-cyclohexylacetamide
CID 60746455
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
cyclohexylcarbamic acid;hydrate
CID 172719994
methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 51682642
S-methyl N-cyclohexylcarbamothioate
CID 3710575

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate (CID 58407909) is methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate is COC(=O)/C(C#N)=C(/NC1CCCCC1)SS.
What is the InChIKey of methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate?
The InChIKey is GMFHPFCUJNSGSP-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-15-11(14)9(7-12)10(17-16)13-8-5-3-2-4-6-8/h8,13,16H,2-6H2,1H3/b10-9-.
What are the key properties of methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate?
methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate has a molecular weight of 272.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(cyclohexylamino)-3-(disulfanyl)prop-2-enoate is sourced from PubChem (CID 58407909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).