2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid

C13H18ClNO2S — CID 131988529

IUPAC2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNCCCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c14-12-5-1-3-11(9-12)4-2-6-15-7-8-18-10-13(16)17/h1,3,5,9,15H,2,4,6-8,10H2,(H,16,17)
InChIKeyLPTPXTBCCJCSTI-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.68
Rot. Bonds9

About 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid

2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid (PubChem CID 131988529) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid
PubChem CID131988529
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNCCCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c14-12-5-1-3-11(9-12)4-2-6-15-7-8-18-10-13(16)17/h1,3,5,9,15H,2,4,6-8,10H2,(H,16,17)
InChIKeyLPTPXTBCCJCSTI-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.68
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

6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
N-[3-(3-chlorophenyl)propyl]pentanamide
CID 10562858
2-(benzylamino)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 108996409
4-[2-(3-chlorophenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110171
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
2-(3-chlorophenyl)ethylurea
CID 127513466
N-(3-chlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428862
3-[2-(3-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013303
acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
CID 91347109
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid (CID 131988529) is 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNCCCc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid?
The InChIKey is LPTPXTBCCJCSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c14-12-5-1-3-11(9-12)4-2-6-15-7-8-18-10-13(16)17/h1,3,5,9,15H,2,4,6-8,10H2,(H,16,17).
What are the key properties of 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid has a molecular weight of 287.81 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 131988529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).