2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid

C10H10ClFO2S — CID 105424847

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid
SMILESCSc1ccc(C(C)(F)C(=O)O)cc1Cl
InChIInChI=1S/C10H10ClFO2S/c1-10(12,9(13)14)6-3-4-8(15-2)7(11)5-6/h3-5H,1-2H3,(H,13,14)
InChIKeyXMFRBLIYEZNXCB-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.33
Rot. Bonds3

About 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid

2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid (PubChem CID 105424847) has the molecular formula C10H10ClFO2S and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid
PubChem CID105424847
Molecular FormulaC10H10ClFO2S
Molecular Weight248.71 g/mol
Exact Mass248.01
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid
SMILESCSc1ccc(C(C)(F)C(=O)O)cc1Cl
InChIInChI=1S/C10H10ClFO2S/c1-10(12,9(13)14)6-3-4-8(15-2)7(11)5-6/h3-5H,1-2H3,(H,13,14)
InChIKeyXMFRBLIYEZNXCB-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoic acid
CID 105424799
methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
CID 105426813
2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal
CID 105486130
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropanoate
CID 105426821
2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
CID 105424576
2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid
CID 105424940
[2-(3-chloro-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
CID 102436970
2-(3-chloro-4-fluorophenyl)-2,2-difluoroacetic acid
CID 39058327
2-(3-chloro-4-ethylsulfanylphenyl)-2-fluoropropan-1-ol
CID 105425024
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid (CID 105424847) is 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid is CSc1ccc(C(C)(F)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid?
The InChIKey is XMFRBLIYEZNXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2S/c1-10(12,9(13)14)6-3-4-8(15-2)7(11)5-6/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid?
2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid has a molecular weight of 248.71 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-2-fluoropropanoic acid is sourced from PubChem (CID 105424847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).