2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid

C13H19NO2S — CID 66349013

IUPAC2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
SMILESCCNCc1cccc(SC(CC)C(=O)O)c1
InChIInChI=1S/C13H19NO2S/c1-3-12(13(15)16)17-11-7-5-6-10(8-11)9-14-4-2/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeySBIDZQWGNOABEU-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.75
Rot. Bonds7

About 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid

2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid (PubChem CID 66349013) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
PubChem CID66349013
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
SMILESCCNCc1cccc(SC(CC)C(=O)O)c1
InChIInChI=1S/C13H19NO2S/c1-3-12(13(15)16)17-11-7-5-6-10(8-11)9-14-4-2/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeySBIDZQWGNOABEU-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
CID 66349116
2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
CID 83046689
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83047078
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83046939
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
CID 66348073
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid (CID 66349013) is 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid is CCNCc1cccc(SC(CC)C(=O)O)c1.
What is the InChIKey of 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is SBIDZQWGNOABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-12(13(15)16)17-11-7-5-6-10(8-11)9-14-4-2/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid?
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 66349013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).