methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate

C14H20O2S — CID 79628860

IUPACmethyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(C)cc1C
InChIInChI=1S/C14H20O2S/c1-10-6-7-12(11(2)8-10)17-9-14(3,4)13(15)16-5/h6-8H,9H2,1-5H3
InChIKeyVYKCSSUDJOESGC-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.59
Rot. Bonds4

About methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate

methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate (PubChem CID 79628860) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
PubChem CID79628860
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Namemethyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(C)cc1C
InChIInChI=1S/C14H20O2S/c1-10-6-7-12(11(2)8-10)17-9-14(3,4)13(15)16-5/h6-8H,9H2,1-5H3
InChIKeyVYKCSSUDJOESGC-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629629
methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79630126
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629545
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
CID 79629737
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
methyl 2,2-dimethyl-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropanoate
CID 79631485
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
CID 63034318
2-(2,4-dimethylphenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 43413772
2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352343
5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate (CID 79628860) is methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1ccc(C)cc1C.
What is the InChIKey of methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate?
The InChIKey is VYKCSSUDJOESGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10-6-7-12(11(2)8-10)17-9-14(3,4)13(15)16-5/h6-8H,9H2,1-5H3.
What are the key properties of methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate?
methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate has a molecular weight of 252.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79628860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).