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

Name: 2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₈ClNO₂S — CID 131988529

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid
PubChem CID	131988529
Molecular Formula	C₁₃H₁₈ClNO₂S
Molecular Weight	287.81 g/mol
Exact Mass	287.07
IUPAC Name	2-[2-[3-(3-chlorophenyl)propylamino]ethylsulfanyl]acetic acid
SMILES	O=C(O)CSCCNCCCc1cccc(Cl)c1
InChI	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)
InChIKey	LPTPXTBCCJCSTI-UHFFFAOYSA-N
XLogP	2.68
TPSA	49.33 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.81
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 131988529 — identifiers, structure, computed properties (public domain)

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