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

C13H19NO2S — CID 114055409

IUPACmethyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
SMILESCCNCc1cc(C)ccc1SCC(=O)OC
InChIInChI=1S/C13H19NO2S/c1-4-14-8-11-7-10(2)5-6-12(11)17-9-13(15)16-3/h5-7,14H,4,8-9H2,1-3H3
InChIKeySYDVUBAHWCMENQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.37
Rot. Bonds6

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

methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate (PubChem CID 114055409) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
PubChem CID114055409
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
SMILESCCNCc1cc(C)ccc1SCC(=O)OC
InChIInChI=1S/C13H19NO2S/c1-4-14-8-11-7-10(2)5-6-12(11)17-9-13(15)16-3/h5-7,14H,4,8-9H2,1-3H3
InChIKeySYDVUBAHWCMENQ-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

2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanyl-N,N-dimethylacetamide
CID 114234766
N-[(2-ethylsulfanyl-5-methylphenyl)methyl]ethanamine
CID 82553373
2-[2-[(2-methoxyethylamino)methyl]-4-methylphenyl]sulfanylacetamide
CID 114231448
methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
CID 116687775
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
methyl 2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylacetate
CID 63807317
methyl 2-[2-methyl-4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63808376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate (CID 114055409) is methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate is CCNCc1cc(C)ccc1SCC(=O)OC.
What is the InChIKey of methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate?
The InChIKey is SYDVUBAHWCMENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-14-8-11-7-10(2)5-6-12(11)17-9-13(15)16-3/h5-7,14H,4,8-9H2,1-3H3.
What are the key properties of methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate?
methyl 2-[2-(ethylaminomethyl)-4-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-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate is sourced from PubChem (CID 114055409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).