methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate

C12H17NO2S — CID 64662519

IUPACmethyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cccc(C(C)N)c1
InChIInChI=1S/C12H17NO2S/c1-8(13)10-5-4-6-11(7-10)16-9(2)12(14)15-3/h4-9H,13H2,1-3H3
InChIKeyFLPLPAPMOROUKQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate

methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate (PubChem CID 64662519) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate
PubChem CID64662519
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cccc(C(C)N)c1
InChIInChI=1S/C12H17NO2S/c1-8(13)10-5-4-6-11(7-10)16-9(2)12(14)15-3/h4-9H,13H2,1-3H3
InChIKeyFLPLPAPMOROUKQ-UHFFFAOYSA-N
XLogP2.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(2-methylpropyl)propanamide
CID 64663321
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylacetamide
CID 64662744
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate
CID 113384609
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
CID 64662146
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
CID 60730756
methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
CID 154759578
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(3-methylbutyl)acetamide
CID 64662539
N-benzhydryl-2-(3-methoxyphenyl)sulfanylpropanamide
CID 55546559
methyl 2-amino-2-(3-propan-2-ylphenyl)acetate
CID 20824071
2-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64663113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate (CID 64662519) is methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1cccc(C(C)N)c1.
What is the InChIKey of methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate?
The InChIKey is FLPLPAPMOROUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(13)10-5-4-6-11(7-10)16-9(2)12(14)15-3/h4-9H,13H2,1-3H3.
What are the key properties of methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate?
methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate has a molecular weight of 239.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 64662519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).