methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate

C16H16ClNO2S — CID 168914316

IUPACmethyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(Cl)cc(SCc2ccccc2)c1OC
InChIInChI=1S/C16H16ClNO2S/c1-19-15-13(16(18)20-2)8-12(17)9-14(15)21-10-11-6-4-3-5-7-11/h3-9,18H,10H2,1-2H3/b18-16-
InChIKeyYLDLOZWSWQSBTM-VLGSPTGOSA-N
MW321.83 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate

methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate (PubChem CID 168914316) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate
PubChem CID168914316
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Namemethyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(Cl)cc(SCc2ccccc2)c1OC
InChIInChI=1S/C16H16ClNO2S/c1-19-15-13(16(18)20-2)8-12(17)9-14(15)21-10-11-6-4-3-5-7-11/h3-9,18H,10H2,1-2H3/b18-16-
InChIKeyYLDLOZWSWQSBTM-VLGSPTGOSA-N
XLogP4.61
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate?
The IUPAC name of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate (CID 168914316) is methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate.
What is the SMILES notation for methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate?
The canonical SMILES for methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate is [H]/N=C(\OC)c1cc(Cl)cc(SCc2ccccc2)c1OC.
What is the InChIKey of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate?
The InChIKey is YLDLOZWSWQSBTM-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-19-15-13(16(18)20-2)8-12(17)9-14(15)21-10-11-6-4-3-5-7-11/h3-9,18H,10H2,1-2H3/b18-16-.
What are the key properties of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate?
methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate has a molecular weight of 321.83 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzenecarboximidate is sourced from PubChem (CID 168914316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).