methyl 2-phenylsulfanylbenzoate

C14H12O2S — CID 12963477

IUPACmethyl 2-phenylsulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C14H12O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyOXOWIEIMPCATII-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.62
Rot. Bonds3

About methyl 2-phenylsulfanylbenzoate

methyl 2-phenylsulfanylbenzoate (PubChem CID 12963477) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is methyl 2-phenylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-phenylsulfanylbenzoate
PubChem CID12963477
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Namemethyl 2-phenylsulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C14H12O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyOXOWIEIMPCATII-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylsulfanylbenzoate?
The IUPAC name of methyl 2-phenylsulfanylbenzoate (CID 12963477) is methyl 2-phenylsulfanylbenzoate.
What is the SMILES notation for methyl 2-phenylsulfanylbenzoate?
The canonical SMILES for methyl 2-phenylsulfanylbenzoate is COC(=O)c1ccccc1Sc1ccccc1.
What is the InChIKey of methyl 2-phenylsulfanylbenzoate?
The InChIKey is OXOWIEIMPCATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of methyl 2-phenylsulfanylbenzoate?
methyl 2-phenylsulfanylbenzoate has a molecular weight of 244.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylsulfanylbenzoate is sourced from PubChem (CID 12963477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).