ethyl 3-(4-methylphenyl)sulfinylpropanoate

C12H16O3S — CID 11322419

IUPACethyl 3-(4-methylphenyl)sulfinylpropanoate
SMILESCCOC(=O)CCS(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-3-15-12(13)8-9-16(14)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyQCYFWWRRGMZBQQ-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.06
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfinylpropanoate

ethyl 3-(4-methylphenyl)sulfinylpropanoate (PubChem CID 11322419) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfinylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfinylpropanoate
PubChem CID11322419
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 3-(4-methylphenyl)sulfinylpropanoate
SMILESCCOC(=O)CCS(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-3-15-12(13)8-9-16(14)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyQCYFWWRRGMZBQQ-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfinylpropanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfinylpropanoate (CID 11322419) is ethyl 3-(4-methylphenyl)sulfinylpropanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfinylpropanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfinylpropanoate is CCOC(=O)CCS(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfinylpropanoate?
The InChIKey is QCYFWWRRGMZBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-15-12(13)8-9-16(14)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfinylpropanoate?
ethyl 3-(4-methylphenyl)sulfinylpropanoate has a molecular weight of 240.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfinylpropanoate is sourced from PubChem (CID 11322419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).