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

C11H13ClO2S — CID 70816255

IUPACmethyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C11H13ClO2S/c1-7(11(13)14-2)8-4-5-10(15-3)9(12)6-8/h4-7H,1-3H3
InChIKeyGBWMNNAQBJOFKZ-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.34
Rot. Bonds3

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

methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate (PubChem CID 70816255) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
PubChem CID70816255
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Namemethyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C11H13ClO2S/c1-7(11(13)14-2)8-4-5-10(15-3)9(12)6-8/h4-7H,1-3H3
InChIKeyGBWMNNAQBJOFKZ-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
methyl 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 21412612
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
CID 117399691
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 57029370
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
(1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol
CID 54071116
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
CID 105426813

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate?
The IUPAC name of methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate (CID 70816255) is methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate?
The canonical SMILES for methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate is COC(=O)C(C)c1ccc(SC)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate?
The InChIKey is GBWMNNAQBJOFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-7(11(13)14-2)8-4-5-10(15-3)9(12)6-8/h4-7H,1-3H3.
What are the key properties of methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate?
methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate has a molecular weight of 244.74 g/mol, XLogP of 3.34, 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)propanoate is sourced from PubChem (CID 70816255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).