2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid

C13H19NO2S — CID 115005512

IUPAC2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
SMILESCCSc1ccc(CCN(C)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-3-17-12-6-4-11(5-7-12)8-9-14(2)10-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyRWFHMQWSVHHYRA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.36
Rot. Bonds7

About 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid

2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid (PubChem CID 115005512) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
PubChem CID115005512
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
SMILESCCSc1ccc(CCN(C)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-3-17-12-6-4-11(5-7-12)8-9-14(2)10-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyRWFHMQWSVHHYRA-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-ethylsulfanylphenyl)ethyl]-N-methylacetamide
CID 115191334
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129723
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
2-[(4-ethylsulfanylphenyl)methyl-methylamino]acetaldehyde
CID 115223107
1-(4-ethylsulfanylphenyl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258729
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
CID 115005516
3-N-[2-(4-ethylsulfanylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040479

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid (CID 115005512) is 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid is CCSc1ccc(CCN(C)CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid?
The InChIKey is RWFHMQWSVHHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-17-12-6-4-11(5-7-12)8-9-14(2)10-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid?
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid has a molecular weight of 253.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid is sourced from PubChem (CID 115005512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).