ethyl 3-(3-methoxyphenyl)sulfanylbenzoate

C16H16O3S — CID 20780505

IUPACethyl 3-(3-methoxyphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2cccc(OC)c2)c1
InChIInChI=1S/C16H16O3S/c1-3-19-16(17)12-6-4-8-14(10-12)20-15-9-5-7-13(11-15)18-2/h4-11H,3H2,1-2H3
InChIKeySRYWEXPKEMPIIR-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.02
Rot. Bonds5

About ethyl 3-(3-methoxyphenyl)sulfanylbenzoate

ethyl 3-(3-methoxyphenyl)sulfanylbenzoate (PubChem CID 20780505) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyphenyl)sulfanylbenzoate
PubChem CID20780505
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Nameethyl 3-(3-methoxyphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2cccc(OC)c2)c1
InChIInChI=1S/C16H16O3S/c1-3-19-16(17)12-6-4-8-14(10-12)20-15-9-5-7-13(11-15)18-2/h4-11H,3H2,1-2H3
InChIKeySRYWEXPKEMPIIR-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxyphenyl)sulfanylbenzoate?
The IUPAC name of ethyl 3-(3-methoxyphenyl)sulfanylbenzoate (CID 20780505) is ethyl 3-(3-methoxyphenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 3-(3-methoxyphenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 3-(3-methoxyphenyl)sulfanylbenzoate is CCOC(=O)c1cccc(Sc2cccc(OC)c2)c1.
What is the InChIKey of ethyl 3-(3-methoxyphenyl)sulfanylbenzoate?
The InChIKey is SRYWEXPKEMPIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-3-19-16(17)12-6-4-8-14(10-12)20-15-9-5-7-13(11-15)18-2/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxyphenyl)sulfanylbenzoate?
ethyl 3-(3-methoxyphenyl)sulfanylbenzoate has a molecular weight of 288.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxyphenyl)sulfanylbenzoate is sourced from PubChem (CID 20780505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).