methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate

C13H16ClFO2S — CID 105426821

IUPACmethyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate
SMILESCOC(=O)C(C)(F)c1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C13H16ClFO2S/c1-8(2)18-11-6-5-9(7-10(11)14)13(3,15)12(16)17-4/h5-8H,1-4H3
InChIKeyLVUCHHQIXAXMFR-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.20
Rot. Bonds4

About methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate

methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate (PubChem CID 105426821) has the molecular formula C13H16ClFO2S and a molecular weight of 290.79 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate
PubChem CID105426821
Molecular FormulaC13H16ClFO2S
Molecular Weight290.79 g/mol
Exact Mass290.05
IUPAC Namemethyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate
SMILESCOC(=O)C(C)(F)c1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C13H16ClFO2S/c1-8(2)18-11-6-5-9(7-10(11)14)13(3,15)12(16)17-4/h5-8H,1-4H3
InChIKeyLVUCHHQIXAXMFR-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
CID 105426813
2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid
CID 105424847
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-fluoropropanoate
CID 105426766
methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate
CID 105426605
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
2-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoic acid
CID 105424799
methyl 2-(3,4-dichlorophenyl)-2-(methylamino)propanoate;hydrochloride
CID 75481381
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
methyl 3-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629629

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate?
The IUPAC name of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate (CID 105426821) is methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate.
What is the SMILES notation for methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate?
The canonical SMILES for methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate is COC(=O)C(C)(F)c1ccc(SC(C)C)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate?
The InChIKey is LVUCHHQIXAXMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2S/c1-8(2)18-11-6-5-9(7-10(11)14)13(3,15)12(16)17-4/h5-8H,1-4H3.
What are the key properties of methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate?
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate has a molecular weight of 290.79 g/mol, XLogP of 4.20, 4 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-propan-2-ylsulfanylphenyl)-2-fluoropropanoate is sourced from PubChem (CID 105426821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).