2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde

Name: 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₂₀N₂OS — CID 102542195

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

IUPAC2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde

SMILESCC(C)(C)Sc1ccc(C2CCCN2C=O)cn1

InChIInChI=1S/C14H20N2OS/c1-14(2,3)18-13-7-6-11(9-15-13)12-5-4-8-16(12)10-17/h6-7,9-10,12H,4-5,8H2,1-3H3

InChIKeyWODQEWVQABUBTG-UHFFFAOYSA-N

MW264.39 g/mol

LogP3.27

Rot. Bonds3

About 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde

2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde (PubChem CID 102542195) has the molecular formula C₁₄H₂₀N₂OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name	2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde
PubChem CID	102542195
Molecular Formula	C₁₄H₂₀N₂OS
Molecular Weight	264.39 g/mol
Exact Mass	264.13
IUPAC Name	2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde
SMILES	CC(C)(C)Sc1ccc(C2CCCN2C=O)cn1
InChI	InChI=1S/C14H20N2OS/c1-14(2,3)18-13-7-6-11(9-15-13)12-5-4-8-16(12)10-17/h6-7,9-10,12H,4-5,8H2,1-3H3
InChIKey	WODQEWVQABUBTG-UHFFFAOYSA-N
XLogP	3.27
TPSA	33.20 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.39
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde (CID 102542195) is 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde is CC(C)(C)Sc1ccc(C2CCCN2C=O)cn1.

What is the InChIKey of 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde?

The InChIKey is WODQEWVQABUBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-14(2,3)18-13-7-6-11(9-15-13)12-5-4-8-16(12)10-17/h6-7,9-10,12H,4-5,8H2,1-3H3.

What are the key properties of 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde?

2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde has a molecular weight of 264.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-tert-butylsulfanyl-3-pyridinyl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 102542195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 102542195 — identifiers, structure, computed properties (public domain)

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