(4-methylphenyl)sulfanylmethyl benzoate

C15H14O2S — CID 90458733

IUPAC(4-methylphenyl)sulfanylmethyl benzoate
SMILESCc1ccc(SCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-12-7-9-14(10-8-12)18-11-17-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyQRJBTNRZDWGNMD-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.90
Rot. Bonds4

About (4-methylphenyl)sulfanylmethyl benzoate

(4-methylphenyl)sulfanylmethyl benzoate (PubChem CID 90458733) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (4-methylphenyl)sulfanylmethyl benzoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfanylmethyl benzoate
PubChem CID90458733
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name(4-methylphenyl)sulfanylmethyl benzoate
SMILESCc1ccc(SCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-12-7-9-14(10-8-12)18-11-17-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyQRJBTNRZDWGNMD-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

phenylsulfanylmethyl 4-tert-butylbenzoate
CID 102098413
ethyl benzoate;toluene
CID 23150750
phenylsulfanylmethyl 4-cyanobenzoate
CID 102471740
(phenyldisulfanyl)methyl benzoate
CID 102400247
(4-methylphenoxy)methyl benzoate
CID 10444404
(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
CID 13452216
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
CID 158970570
CID 158970570
ethyl 4-phenylsulfanylbenzoate
CID 15573904
[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate
CID 176655522
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfanylmethyl benzoate?
The IUPAC name of (4-methylphenyl)sulfanylmethyl benzoate (CID 90458733) is (4-methylphenyl)sulfanylmethyl benzoate.
What is the SMILES notation for (4-methylphenyl)sulfanylmethyl benzoate?
The canonical SMILES for (4-methylphenyl)sulfanylmethyl benzoate is Cc1ccc(SCOC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)sulfanylmethyl benzoate?
The InChIKey is QRJBTNRZDWGNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-12-7-9-14(10-8-12)18-11-17-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of (4-methylphenyl)sulfanylmethyl benzoate?
(4-methylphenyl)sulfanylmethyl benzoate has a molecular weight of 258.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfanylmethyl benzoate is sourced from PubChem (CID 90458733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).