methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate

C14H17NO2S — CID 86196794

IUPACmethyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO2S/c1-3-9-18-11-13(14(16)17-2)15-10-12-7-5-4-6-8-12/h3-8,10,13H,1,9,11H2,2H3/b15-10+
InChIKeySRYKKJIFGOYCBZ-XNTDXEJSSA-N
MW263.36 g/mol
LogP2.57
Rot. Bonds7

About methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate

methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate (PubChem CID 86196794) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
PubChem CID86196794
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C14H17NO2S/c1-3-9-18-11-13(14(16)17-2)15-10-12-7-5-4-6-8-12/h3-8,10,13H,1,9,11H2,2H3/b15-10+
InChIKeySRYKKJIFGOYCBZ-XNTDXEJSSA-N
XLogP2.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(naphthalen-1-ylmethylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196792
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
CID 22820340
methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667
methyl 2-[(4-chlorophenyl)methylideneamino]-3-hydroxypropanoate
CID 86171147
methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 158119010
propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
CID 101036818

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate?
The IUPAC name of methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate (CID 86196794) is methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate is C=CCSCC(/N=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate?
The InChIKey is SRYKKJIFGOYCBZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-9-18-11-13(14(16)17-2)15-10-12-7-5-4-6-8-12/h3-8,10,13H,1,9,11H2,2H3/b15-10+.
What are the key properties of methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate?
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate has a molecular weight of 263.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 86196794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).