methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate

C13H17NO2S — CID 4866663

IUPACmethyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)/N=C/c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/b14-10+
InChIKeyGBEVSJGHCLCOBW-GXDHUFHOSA-N
MW251.35 g/mol
LogP2.40
Rot. Bonds6

About methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate

methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate (PubChem CID 4866663) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
PubChem CID4866663
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)/N=C/c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/b14-10+
InChIKeyGBEVSJGHCLCOBW-GXDHUFHOSA-N
XLogP2.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831
methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
CID 21326428
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196794
methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 67997651
(2S)-2-amino-N-benzylidene-4-methylsulfanylbutanamide
CID 57028393
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
CID 22820340
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate (CID 4866663) is methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate?
The InChIKey is GBEVSJGHCLCOBW-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/b14-10+.
What are the key properties of methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate?
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate has a molecular weight of 251.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 4866663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).