(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid

Name: (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₉NO₄S — CID 119174108

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

IUPAC(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid

SMILESO=C(CSCC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1

InChIInChI=1S/C16H19NO4S/c18-14(12-5-2-1-3-6-12)10-22-11-15(19)17-8-4-7-13(9-17)16(20)21/h1-3,5-6,13H,4,7-11H2,(H,20,21)/t13-/m0/s1

InChIKeyNKJZTYYUTAAROP-ZDUSSCGKSA-N

MW321.40 g/mol

LogP1.93

Rot. Bonds6

About (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid

(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid (PubChem CID 119174108) has the molecular formula C₁₆H₁₉NO₄S and a molecular weight of 321.40 g/mol. Its IUPAC name is (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
PubChem CID	119174108
Molecular Formula	C₁₆H₁₉NO₄S
Molecular Weight	321.40 g/mol
Exact Mass	321.10
IUPAC Name	(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
SMILES	O=C(CSCC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1
InChI	InChI=1S/C16H19NO4S/c18-14(12-5-2-1-3-6-12)10-22-11-15(19)17-8-4-7-13(9-17)16(20)21/h1-3,5-6,13H,4,7-11H2,(H,20,21)/t13-/m0/s1
InChIKey	NKJZTYYUTAAROP-ZDUSSCGKSA-N
XLogP	1.93
TPSA	74.68 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.40
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid (CID 119174108) is (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid is O=C(CSCC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1.

What is the InChIKey of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?

The InChIKey is NKJZTYYUTAAROP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-14(12-5-2-1-3-6-12)10-22-11-15(19)17-8-4-7-13(9-17)16(20)21/h1-3,5-6,13H,4,7-11H2,(H,20,21)/t13-/m0/s1.

What are the key properties of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?

(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119174108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 119174108 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.