methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate

C13H19NO2S — CID 63809966

IUPACmethyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
SMILESCCNCc1ccc(SCC(=O)OC)cc1C
InChIInChI=1S/C13H19NO2S/c1-4-14-8-11-5-6-12(7-10(11)2)17-9-13(15)16-3/h5-7,14H,4,8-9H2,1-3H3
InChIKeyWVVMCWSXGPKFBR-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate

methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate (PubChem CID 63809966) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
PubChem CID63809966
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
SMILESCCNCc1ccc(SCC(=O)OC)cc1C
InChIInChI=1S/C13H19NO2S/c1-4-14-8-11-5-6-12(7-10(11)2)17-9-13(15)16-3/h5-7,14H,4,8-9H2,1-3H3
InChIKeyWVVMCWSXGPKFBR-UHFFFAOYSA-N
XLogP2.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231434
methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
CID 114055409
N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine
CID 63806980
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368
methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate
CID 80639695
2-[4-[(tert-butylamino)methyl]-3-methylphenyl]sulfanylacetamide
CID 114231407
methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate
CID 114061088
2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
CID 114234761
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]ethanamine
CID 63814904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate (CID 63809966) is methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate is CCNCc1ccc(SCC(=O)OC)cc1C.
What is the InChIKey of methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate?
The InChIKey is WVVMCWSXGPKFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-14-8-11-5-6-12(7-10(11)2)17-9-13(15)16-3/h5-7,14H,4,8-9H2,1-3H3.
What are the key properties of methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate?
methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate has a molecular weight of 253.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate is sourced from PubChem (CID 63809966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).