3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate

C12H15O2S- — CID 140706026

IUPAC3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate
SMILESCSc1c(C)cc(CCC(=O)[O-])cc1C
InChIInChI=1S/C12H16O2S/c1-8-6-10(4-5-11(13)14)7-9(2)12(8)15-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1
InChIKeyMFOKKFVUOXLWBD-UHFFFAOYSA-M
MW223.32 g/mol
LogP1.71
Rot. Bonds4

About 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate

3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate (PubChem CID 140706026) has the molecular formula C12H15O2S- and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate
PubChem CID140706026
Molecular FormulaC12H15O2S-
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate
SMILESCSc1c(C)cc(CCC(=O)[O-])cc1C
InChIInChI=1S/C12H16O2S/c1-8-6-10(4-5-11(13)14)7-9(2)12(8)15-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1
InChIKeyMFOKKFVUOXLWBD-UHFFFAOYSA-M
XLogP1.71
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
3-methylsulfanylpropyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 175627944
(3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate
CID 171476794
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
[carbonofluoridoyl-[(3,5-dimethyl-4-methylsulfanylphenyl)methyl]amino]sulfanyl-methylcarbamic acid
CID 150861581
(3,5-dimethyl-4-methylsulfanylphenyl) N-ethylcarbamate
CID 138394718
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate?
The IUPAC name of 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate (CID 140706026) is 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate?
The canonical SMILES for 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate is CSc1c(C)cc(CCC(=O)[O-])cc1C.
What is the InChIKey of 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate?
The InChIKey is MFOKKFVUOXLWBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2S/c1-8-6-10(4-5-11(13)14)7-9(2)12(8)15-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate?
3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate has a molecular weight of 223.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 140706026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).