methyl 2-benzylsulfanylbenzoate

C15H14O2S — CID 775668

IUPACmethyl 2-benzylsulfanylbenzoate
SMILESCOC(=O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyOHDNBRPHQQYIHN-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-benzylsulfanylbenzoate

methyl 2-benzylsulfanylbenzoate (PubChem CID 775668) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 2-benzylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanylbenzoate
PubChem CID775668
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Namemethyl 2-benzylsulfanylbenzoate
SMILESCOC(=O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyOHDNBRPHQQYIHN-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanylbenzoate?
The IUPAC name of methyl 2-benzylsulfanylbenzoate (CID 775668) is methyl 2-benzylsulfanylbenzoate.
What is the SMILES notation for methyl 2-benzylsulfanylbenzoate?
The canonical SMILES for methyl 2-benzylsulfanylbenzoate is COC(=O)c1ccccc1SCc1ccccc1.
What is the InChIKey of methyl 2-benzylsulfanylbenzoate?
The InChIKey is OHDNBRPHQQYIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-17-15(16)13-9-5-6-10-14(13)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-benzylsulfanylbenzoate?
methyl 2-benzylsulfanylbenzoate has a molecular weight of 258.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanylbenzoate is sourced from PubChem (CID 775668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).