ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate

C13H17ClO3S — CID 114790866

IUPACethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO3S/c1-3-17-13(15)10(2)8-18(16)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMMHPFFHECJGTBZ-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.79
Rot. Bonds6

About ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate

ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate (PubChem CID 114790866) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate
PubChem CID114790866
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Nameethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO3S/c1-3-17-13(15)10(2)8-18(16)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMMHPFFHECJGTBZ-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine
CID 114792883
1-amino-3-[(4-chlorophenyl)methylsulfinyl]propan-2-ol
CID 114793183
ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate
CID 113318090
2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid
CID 64915951
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
CID 114792170
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
2-[(4-chlorophenyl)methylsulfinyl]-1-(2-methylphenyl)ethanamine
CID 114792211
1-[(4-chlorophenyl)methylsulfinyl]-N-propylpentan-2-amine
CID 114792258
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate (CID 114790866) is ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate is CCOC(=O)C(C)CS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate?
The InChIKey is MMHPFFHECJGTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-3-17-13(15)10(2)8-18(16)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate?
ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate has a molecular weight of 288.80 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate is sourced from PubChem (CID 114790866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).