methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate

C12H15ClO2S — CID 105426813

IUPACmethyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-12(2,11(14)15-3)8-5-6-10(16-4)9(13)7-8/h5-7H,1-4H3
InChIKeyHCUDKBCUHCOUJV-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.51
Rot. Bonds3

About methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate

methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate (PubChem CID 105426813) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
PubChem CID105426813
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-12(2,11(14)15-3)8-5-6-10(16-4)9(13)7-8/h5-7H,1-4H3
InChIKeyHCUDKBCUHCOUJV-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid
CID 105424847
2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal
CID 105486130
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate
CID 105426821
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
CID 105424576
methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate
CID 162427253
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
CID 70816255
methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
CID 23125474
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate (CID 105426813) is methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(SC)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate?
The InChIKey is HCUDKBCUHCOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-12(2,11(14)15-3)8-5-6-10(16-4)9(13)7-8/h5-7H,1-4H3.
What are the key properties of methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate?
methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate has a molecular weight of 258.77 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate is sourced from PubChem (CID 105426813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).