methyl 5-methyl-2-phenylsulfanylbenzoate

C15H14O2S — CID 21481132

IUPACmethyl 5-methyl-2-phenylsulfanylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S/c1-11-8-9-14(13(10-11)15(16)17-2)18-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyDEBKKJLVTOPRNQ-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.93
Rot. Bonds3

About methyl 5-methyl-2-phenylsulfanylbenzoate

methyl 5-methyl-2-phenylsulfanylbenzoate (PubChem CID 21481132) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 5-methyl-2-phenylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-phenylsulfanylbenzoate
PubChem CID21481132
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Namemethyl 5-methyl-2-phenylsulfanylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S/c1-11-8-9-14(13(10-11)15(16)17-2)18-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyDEBKKJLVTOPRNQ-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

2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate
CID 126507919
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880
2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid
CID 62510654
methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate
CID 3844370
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
CID 62805887
4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene
CID 22351744
4-methyl-2-phenylsulfanylbenzaldehyde
CID 86250344
methyl 2-(3-formylphenyl)sulfanylbenzoate
CID 139661372
methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate
CID 130333007
methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate
CID 159129847

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-phenylsulfanylbenzoate?
The IUPAC name of methyl 5-methyl-2-phenylsulfanylbenzoate (CID 21481132) is methyl 5-methyl-2-phenylsulfanylbenzoate.
What is the SMILES notation for methyl 5-methyl-2-phenylsulfanylbenzoate?
The canonical SMILES for methyl 5-methyl-2-phenylsulfanylbenzoate is COC(=O)c1cc(C)ccc1Sc1ccccc1.
What is the InChIKey of methyl 5-methyl-2-phenylsulfanylbenzoate?
The InChIKey is DEBKKJLVTOPRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11-8-9-14(13(10-11)15(16)17-2)18-12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of methyl 5-methyl-2-phenylsulfanylbenzoate?
methyl 5-methyl-2-phenylsulfanylbenzoate 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 5-methyl-2-phenylsulfanylbenzoate is sourced from PubChem (CID 21481132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).