methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate

C16H15ClO3S — CID 138675745

IUPACmethyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(SCc2ccccc2)c1OC
InChIInChI=1S/C16H15ClO3S/c1-19-15-13(16(18)20-2)8-12(17)9-14(15)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDAYYKMHOMJPEHZ-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.43
Rot. Bonds5

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

methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate (PubChem CID 138675745) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate
PubChem CID138675745
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Namemethyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(SCc2ccccc2)c1OC
InChIInChI=1S/C16H15ClO3S/c1-19-15-13(16(18)20-2)8-12(17)9-14(15)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDAYYKMHOMJPEHZ-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate?
The IUPAC name of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate (CID 138675745) is methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate?
The canonical SMILES for methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate is COC(=O)c1cc(Cl)cc(SCc2ccccc2)c1OC.
What is the InChIKey of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate?
The InChIKey is DAYYKMHOMJPEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-19-15-13(16(18)20-2)8-12(17)9-14(15)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate?
methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate has a molecular weight of 322.81 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 138675745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).