methyl 2-(4-methylphenyl)-6-sulfanylbenzoate

C15H14O2S — CID 102144462

IUPACmethyl 2-(4-methylphenyl)-6-sulfanylbenzoate
SMILESCOC(=O)c1c(S)cccc1-c1ccc(C)cc1
InChIInChI=1S/C15H14O2S/c1-10-6-8-11(9-7-10)12-4-3-5-13(18)14(12)15(16)17-2/h3-9,18H,1-2H3
InChIKeyIVRZYZAEFPFZLI-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.74
Rot. Bonds2

About methyl 2-(4-methylphenyl)-6-sulfanylbenzoate

methyl 2-(4-methylphenyl)-6-sulfanylbenzoate (PubChem CID 102144462) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-6-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)-6-sulfanylbenzoate
PubChem CID102144462
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Namemethyl 2-(4-methylphenyl)-6-sulfanylbenzoate
SMILESCOC(=O)c1c(S)cccc1-c1ccc(C)cc1
InChIInChI=1S/C15H14O2S/c1-10-6-8-11(9-7-10)12-4-3-5-13(18)14(12)15(16)17-2/h3-9,18H,1-2H3
InChIKeyIVRZYZAEFPFZLI-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-acetylphenyl)-6-hydroxybenzoate
CID 102434886
methyl 2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134623083
2,6-bis(4-methylphenyl)benzamide
CID 11301076
methyl 2-bromo-6-phenylbenzoate
CID 13352656
tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel
CID 139261032
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
sodium;hydride;2-(4-methylphenyl)benzenethiol
CID 175197737
methyl 2-(6-methoxynaphthalen-2-yl)-6-methylbenzoate
CID 177480040
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
N-[2,6-bis(4-methylphenyl)phenyl]acetamide
CID 11278492

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-6-sulfanylbenzoate?
The IUPAC name of methyl 2-(4-methylphenyl)-6-sulfanylbenzoate (CID 102144462) is methyl 2-(4-methylphenyl)-6-sulfanylbenzoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)-6-sulfanylbenzoate?
The canonical SMILES for methyl 2-(4-methylphenyl)-6-sulfanylbenzoate is COC(=O)c1c(S)cccc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)-6-sulfanylbenzoate?
The InChIKey is IVRZYZAEFPFZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-6-8-11(9-7-10)12-4-3-5-13(18)14(12)15(16)17-2/h3-9,18H,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)-6-sulfanylbenzoate?
methyl 2-(4-methylphenyl)-6-sulfanylbenzoate has a molecular weight of 258.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)-6-sulfanylbenzoate is sourced from PubChem (CID 102144462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).