2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate

C12H19NO2S2 — CID 143799210

IUPAC2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSSC(/C=C\CC)=N\C
InChIInChI=1S/C12H19NO2S2/c1-5-6-7-11(13-4)17-16-9-8-15-12(14)10(2)3/h6-7H,2,5,8-9H2,1,3-4H3/b7-6-,13-11-
InChIKeyQSBYUSMKDBGYTE-FICPNTFISA-N
MW273.42 g/mol
LogP3.48
Rot. Bonds7

About 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate

2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 143799210) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate
PubChem CID143799210
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSSC(/C=C\CC)=N\C
InChIInChI=1S/C12H19NO2S2/c1-5-6-7-11(13-4)17-16-9-8-15-12(14)10(2)3/h6-7H,2,5,8-9H2,1,3-4H3/b7-6-,13-11-
InChIKeyQSBYUSMKDBGYTE-FICPNTFISA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate
CID 144786341
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanylmethyl]prop-2-enylsulfanyl]ethyl 2-methylprop-2-enoate
CID 88557107
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
azane;propyl 2-methylprop-2-enoate
CID 172812841
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527

Frequently Asked Questions

What is the IUPAC name of 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate (CID 143799210) is 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSSC(/C=C\CC)=N\C.
What is the InChIKey of 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is QSBYUSMKDBGYTE-FICPNTFISA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-5-6-7-11(13-4)17-16-9-8-15-12(14)10(2)3/h6-7H,2,5,8-9H2,1,3-4H3/b7-6-,13-11-.
What are the key properties of 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate?
2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 273.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]disulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 143799210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).