methyl 3-(4-methylphenyl)sulfanylbenzoate

C15H14O2S — CID 154293212

IUPACmethyl 3-(4-methylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccc(C)cc2)c1
InChIInChI=1S/C15H14O2S/c1-11-6-8-13(9-7-11)18-14-5-3-4-12(10-14)15(16)17-2/h3-10H,1-2H3
InChIKeyAOCUIVTYIZODNK-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.93
Rot. Bonds3

About methyl 3-(4-methylphenyl)sulfanylbenzoate

methyl 3-(4-methylphenyl)sulfanylbenzoate (PubChem CID 154293212) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfanylbenzoate
PubChem CID154293212
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Namemethyl 3-(4-methylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccc(C)cc2)c1
InChIInChI=1S/C15H14O2S/c1-11-6-8-13(9-7-11)18-14-5-3-4-12(10-14)15(16)17-2/h3-10H,1-2H3
InChIKeyAOCUIVTYIZODNK-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 3-isocyanatosulfanylbenzoate
CID 87069540

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfanylbenzoate (CID 154293212) is methyl 3-(4-methylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfanylbenzoate is COC(=O)c1cccc(Sc2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfanylbenzoate?
The InChIKey is AOCUIVTYIZODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11-6-8-13(9-7-11)18-14-5-3-4-12(10-14)15(16)17-2/h3-10H,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfanylbenzoate?
methyl 3-(4-methylphenyl)sulfanylbenzoate has a molecular weight of 258.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfanylbenzoate is sourced from PubChem (CID 154293212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).