methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate

C13H16ClNO2S — CID 21019793

IUPACmethyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2S/c1-17-13(16)12(7-8-18-2)15-9-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3/b15-9+
InChIKeyIIDHXBRHNSWLCQ-OQLLNIDSSA-N
MW285.80 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate

methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate (PubChem CID 21019793) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate
PubChem CID21019793
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Namemethyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2S/c1-17-13(16)12(7-8-18-2)15-9-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3/b15-9+
InChIKeyIIDHXBRHNSWLCQ-OQLLNIDSSA-N
XLogP3.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate (CID 21019793) is methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate?
The InChIKey is IIDHXBRHNSWLCQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-17-13(16)12(7-8-18-2)15-9-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3/b15-9+.
What are the key properties of methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate?
methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate has a molecular weight of 285.80 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methylideneamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 21019793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).