(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate

C16H16O3S — CID 2578471

IUPAC(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate
SMILESCSc1ccc(COC(=O)c2cccc(C)c2O)cc1
InChIInChI=1S/C16H16O3S/c1-11-4-3-5-14(15(11)17)16(18)19-10-12-6-8-13(20-2)9-7-12/h3-9,17H,10H2,1-2H3
InChIKeyQCTSTLOTUBAIIZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.78
Rot. Bonds4

About (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate

(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate (PubChem CID 2578471) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate
PubChem CID2578471
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate
SMILESCSc1ccc(COC(=O)c2cccc(C)c2O)cc1
InChIInChI=1S/C16H16O3S/c1-11-4-3-5-14(15(11)17)16(18)19-10-12-6-8-13(20-2)9-7-12/h3-9,17H,10H2,1-2H3
InChIKeyQCTSTLOTUBAIIZ-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
(4-methoxycarbonylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 894592
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
(4-methylsulfanylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 7891532
(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7694423
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
2-phenylethyl 2-hydroxy-3-methylbenzoate
CID 15349136
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2480657
(4-phenylphenyl)methyl 2,3-dimethylbenzoate
CID 7765271
2-trimethylsilylethyl 2-hydroxy-3-methylbenzoate
CID 158104878
(2,4-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2578182

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate (CID 2578471) is (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate is CSc1ccc(COC(=O)c2cccc(C)c2O)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate?
The InChIKey is QCTSTLOTUBAIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-4-3-5-14(15(11)17)16(18)19-10-12-6-8-13(20-2)9-7-12/h3-9,17H,10H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate?
(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate has a molecular weight of 288.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2578471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).