2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid

C13H17NO2S — CID 106429829

IUPAC2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
SMILESC=CCSCCNCc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO2S/c1-2-8-17-9-7-14-10-11-5-3-4-6-12(11)13(15)16/h2-6,14H,1,7-10H2,(H,15,16)
InChIKeyFFCPHQWCHWWMNN-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.39
Rot. Bonds8

About 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid

2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid (PubChem CID 106429829) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
PubChem CID106429829
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
SMILESC=CCSCCNCc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO2S/c1-2-8-17-9-7-14-10-11-5-3-4-6-12(11)13(15)16/h2-6,14H,1,7-10H2,(H,15,16)
InChIKeyFFCPHQWCHWWMNN-UHFFFAOYSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-oxo-3-(2-prop-2-enylsulfanylethylamino)propyl]benzoic acid
CID 120549653
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430402
2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
CID 115615181
5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
CID 106429866
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243
2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430779
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
2-prop-2-enylbenzoic acid
CID 2752991

Frequently Asked Questions

What is the IUPAC name of 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid?
The IUPAC name of 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid (CID 106429829) is 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid is C=CCSCCNCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid?
The InChIKey is FFCPHQWCHWWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-8-17-9-7-14-10-11-5-3-4-6-12(11)13(15)16/h2-6,14H,1,7-10H2,(H,15,16).
What are the key properties of 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid?
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid is sourced from PubChem (CID 106429829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).