methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate

C13H19NO2S — CID 79629545

IUPACmethyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(N)c(C)c1
InChIInChI=1S/C13H19NO2S/c1-9-7-10(5-6-11(9)14)17-8-13(2,3)12(15)16-4/h5-7H,8,14H2,1-4H3
InChIKeyNKOQEDKFMAMZMT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.87
Rot. Bonds4

About methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate

methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate (PubChem CID 79629545) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
PubChem CID79629545
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(N)c(C)c1
InChIInChI=1S/C13H19NO2S/c1-9-7-10(5-6-11(9)14)17-8-13(2,3)12(15)16-4/h5-7H,8,14H2,1-4H3
InChIKeyNKOQEDKFMAMZMT-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79628860
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
CID 81091832
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79630126
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 3-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629629
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79147675
4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79148542
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
CID 106676911

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate (CID 79629545) is methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1ccc(N)c(C)c1.
What is the InChIKey of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate?
The InChIKey is NKOQEDKFMAMZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-7-10(5-6-11(9)14)17-8-13(2,3)12(15)16-4/h5-7H,8,14H2,1-4H3.
What are the key properties of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate?
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate has a molecular weight of 253.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79629545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).