ethyl 4-(4-methylphenyl)sulfanylbenzoate

C16H16O2S — CID 10778595

IUPACethyl 4-(4-methylphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O2S/c1-3-18-16(17)13-6-10-15(11-7-13)19-14-8-4-12(2)5-9-14/h4-11H,3H2,1-2H3
InChIKeyWNNUWZJUTAZDAS-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.32
Rot. Bonds4

About ethyl 4-(4-methylphenyl)sulfanylbenzoate

ethyl 4-(4-methylphenyl)sulfanylbenzoate (PubChem CID 10778595) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfanylbenzoate
PubChem CID10778595
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Nameethyl 4-(4-methylphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O2S/c1-3-18-16(17)13-6-10-15(11-7-13)19-14-8-4-12(2)5-9-14/h4-11H,3H2,1-2H3
InChIKeyWNNUWZJUTAZDAS-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfanylbenzoate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfanylbenzoate (CID 10778595) is ethyl 4-(4-methylphenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfanylbenzoate?
The InChIKey is WNNUWZJUTAZDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-3-18-16(17)13-6-10-15(11-7-13)19-14-8-4-12(2)5-9-14/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfanylbenzoate?
ethyl 4-(4-methylphenyl)sulfanylbenzoate has a molecular weight of 272.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfanylbenzoate is sourced from PubChem (CID 10778595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).