methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate

C12H17NO2S — CID 63808376

IUPACmethyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate
SMILESCNCc1ccc(SCC(=O)OC)c(C)c1
InChIInChI=1S/C12H17NO2S/c1-9-6-10(7-13-2)4-5-11(9)16-8-12(14)15-3/h4-6,13H,7-8H2,1-3H3
InChIKeyVFDUIJNQSIUZJK-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.98
Rot. Bonds5

About methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate

methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate (PubChem CID 63808376) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate
PubChem CID63808376
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate
SMILESCNCc1ccc(SCC(=O)OC)c(C)c1
InChIInChI=1S/C12H17NO2S/c1-9-6-10(7-13-2)4-5-11(9)16-8-12(14)15-3/h4-6,13H,7-8H2,1-3H3
InChIKeyVFDUIJNQSIUZJK-UHFFFAOYSA-N
XLogP1.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63805331
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
methyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 63835483
1-[4-(cyclopentylmethylsulfanyl)-3-methylphenyl]-N-methylmethanamine
CID 55240605
2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231418
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
CID 114055409
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676099
1-[4-(3-methoxyphenyl)sulfanyl-3-methylphenyl]-N-methylmethanamine
CID 63806472
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate (CID 63808376) is methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate is CNCc1ccc(SCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate?
The InChIKey is VFDUIJNQSIUZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-6-10(7-13-2)4-5-11(9)16-8-12(14)15-3/h4-6,13H,7-8H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate?
methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate has a molecular weight of 239.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 63808376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).