methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate

C12H13Cl2NO4S — CID 115477541

IUPACmethyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1c(Cl)cccc1Cl)NC(C)=O
InChIInChI=1S/C12H13Cl2NO4S/c1-7(16)15-10(12(17)19-2)6-20(18)11-8(13)4-3-5-9(11)14/h3-5,10H,6H2,1-2H3,(H,15,16)
InChIKeyWNKZNVBRQRDHFN-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate

methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate (PubChem CID 115477541) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate
PubChem CID115477541
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Namemethyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1c(Cl)cccc1Cl)NC(C)=O
InChIInChI=1S/C12H13Cl2NO4S/c1-7(16)15-10(12(17)19-2)6-20(18)11-8(13)4-3-5-9(11)14/h3-5,10H,6H2,1-2H3,(H,15,16)
InChIKeyWNKZNVBRQRDHFN-UHFFFAOYSA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate
CID 65474608
methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
CID 115477184
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
CID 65475192
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl (2R)-2-acetamido-3-(7-chloro-1H-indol-3-yl)propanoate
CID 100944705
1-(2,6-dichlorophenyl)sulfinyl-3-methylbutan-2-amine
CID 115477642
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525
methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 156769302
methyl 2-acetamido-3-(2,3-difluorophenoxy)propanoate
CID 65443788
3-(2,6-dichlorophenyl)sulfinyl-2-ethoxypropan-1-amine
CID 113318192

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate (CID 115477541) is methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate is COC(=O)C(CS(=O)c1c(Cl)cccc1Cl)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate?
The InChIKey is WNKZNVBRQRDHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-7(16)15-10(12(17)19-2)6-20(18)11-8(13)4-3-5-9(11)14/h3-5,10H,6H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate?
methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate has a molecular weight of 338.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate is sourced from PubChem (CID 115477541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).