methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate

C13H18O4S2 — CID 79629940

IUPACmethyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S2/c1-13(2,12(14)17-3)9-18-10-5-7-11(8-6-10)19(4,15)16/h5-8H,9H2,1-4H3
InChIKeyXAMPQXXZCYWOEF-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.38
Rot. Bonds5

About methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate

methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate (PubChem CID 79629940) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
PubChem CID79629940
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Namemethyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S2/c1-13(2,12(14)17-3)9-18-10-5-7-11(8-6-10)19(4,15)16/h5-8H,9H2,1-4H3
InChIKeyXAMPQXXZCYWOEF-UHFFFAOYSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629545
2-(ethylamino)-2-methyl-3-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 63237795
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate
CID 79304288
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
CID 79629737
methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
CID 79631485
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate (CID 79629940) is methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate is COC(=O)C(C)(C)CSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The InChIKey is XAMPQXXZCYWOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S2/c1-13(2,12(14)17-3)9-18-10-5-7-11(8-6-10)19(4,15)16/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate has a molecular weight of 302.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate is sourced from PubChem (CID 79629940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).