methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate

C14H21NO2S — CID 64613723

IUPACmethyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
SMILESCNC(CSCCC(=O)OC)c1ccccc1C
InChIInChI=1S/C14H21NO2S/c1-11-6-4-5-7-12(11)13(15-2)10-18-9-8-14(16)17-3/h4-7,13,15H,8-10H2,1-3H3
InChIKeyXZDQBLFNNYHAQO-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.55
Rot. Bonds7

About methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate

methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate (PubChem CID 64613723) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
PubChem CID64613723
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
SMILESCNC(CSCCC(=O)OC)c1ccccc1C
InChIInChI=1S/C14H21NO2S/c1-11-6-4-5-7-12(11)13(15-2)10-18-9-8-14(16)17-3/h4-7,13,15H,8-10H2,1-3H3
InChIKeyXZDQBLFNNYHAQO-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
CID 64612897
N-methyl-1-(2-methylphenyl)-2-pentylsulfanylethanamine
CID 107762989
methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
CID 55055690
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
CID 64612895
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
N-[2-(2-methoxyethylsulfanyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64614717
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
N-methyl-1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64649227
ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate
CID 64675181
ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate
CID 64614375

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate (CID 64613723) is methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate is CNC(CSCCC(=O)OC)c1ccccc1C.
What is the InChIKey of methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate?
The InChIKey is XZDQBLFNNYHAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-6-4-5-7-12(11)13(15-2)10-18-9-8-14(16)17-3/h4-7,13,15H,8-10H2,1-3H3.
What are the key properties of methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate?
methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate has a molecular weight of 267.39 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate is sourced from PubChem (CID 64613723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).