2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid

C17H19NO2S — CID 115461678

IUPAC2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNCCSc1ccccc1
InChIInChI=1S/C17H19NO2S/c19-17(20)12-14-6-4-5-7-15(14)13-18-10-11-21-16-8-2-1-3-9-16/h1-9,18H,10-13H2,(H,19,20)
InChIKeyPVVSGTLJLKZRDO-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.20
Rot. Bonds8

About 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid

2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid (PubChem CID 115461678) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
PubChem CID115461678
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNCCSc1ccccc1
InChIInChI=1S/C17H19NO2S/c19-17(20)12-14-6-4-5-7-15(14)13-18-10-11-21-16-8-2-1-3-9-16/h1-9,18H,10-13H2,(H,19,20)
InChIKeyPVVSGTLJLKZRDO-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 112606611
2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 61392182
4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
CID 54880997
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
[5-[(2-phenylsulfanylethylamino)methyl]furan-2-yl]methanol
CID 64592561
2-(2-phenylsulfanylethylamino)ethylurea
CID 83113958
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62698407
2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
CID 15574744
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
2,2-difluoro-N-(2-phenylsulfanylethyl)acetamide
CID 103603525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid (CID 115461678) is 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNCCSc1ccccc1.
What is the InChIKey of 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid?
The InChIKey is PVVSGTLJLKZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(20)12-14-6-4-5-7-15(14)13-18-10-11-21-16-8-2-1-3-9-16/h1-9,18H,10-13H2,(H,19,20).
What are the key properties of 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid?
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 115461678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).