methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate

C9H15NO2S — CID 144866891

IUPACmethyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate
SMILESC=N/C(=C\C)CSCCC(=O)OC
InChIInChI=1S/C9H15NO2S/c1-4-8(10-2)7-13-6-5-9(11)12-3/h4H,2,5-7H2,1,3H3/b8-4-
InChIKeyMHWLEMCSSGWPFR-YWEYNIOJSA-N
MW201.29 g/mol
LogP1.89
Rot. Bonds6

About methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate

methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate (PubChem CID 144866891) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate
PubChem CID144866891
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namemethyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate
SMILESC=N/C(=C\C)CSCCC(=O)OC
InChIInChI=1S/C9H15NO2S/c1-4-8(10-2)7-13-6-5-9(11)12-3/h4H,2,5-7H2,1,3H3/b8-4-
InChIKeyMHWLEMCSSGWPFR-YWEYNIOJSA-N
XLogP1.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
CID 104752257
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 3-(2-isocyanoethylsulfanyl)propanoate
CID 100961877
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
CID 65256335
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
CID 61076958
methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate
CID 138638056
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate (CID 144866891) is methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate is C=N/C(=C\C)CSCCC(=O)OC.
What is the InChIKey of methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate?
The InChIKey is MHWLEMCSSGWPFR-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-4-8(10-2)7-13-6-5-9(11)12-3/h4H,2,5-7H2,1,3H3/b8-4-.
What are the key properties of methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate?
methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate has a molecular weight of 201.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-2-(methylideneamino)but-2-enyl]sulfanylpropanoate is sourced from PubChem (CID 144866891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).