methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate

C18H18O4S — CID 156896277

IUPACmethyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O4S/c1-21-17(19)15-7-3-13(4-8-15)11-23-12-14-5-9-16(10-6-14)18(20)22-2/h3-10H,11-12H2,1-2H3
InChIKeySLWBSPRPGKACEC-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.69
Rot. Bonds6

About methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate

methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate (PubChem CID 156896277) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate
PubChem CID156896277
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Namemethyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O4S/c1-21-17(19)15-7-3-13(4-8-15)11-23-12-14-5-9-16(10-6-14)18(20)22-2/h3-10H,11-12H2,1-2H3
InChIKeySLWBSPRPGKACEC-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate (CID 156896277) is methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate is COC(=O)c1ccc(CSCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate?
The InChIKey is SLWBSPRPGKACEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-21-17(19)15-7-3-13(4-8-15)11-23-12-14-5-9-16(10-6-14)18(20)22-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate?
methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate has a molecular weight of 330.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]benzoate is sourced from PubChem (CID 156896277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).