2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde

C12H17NOS — CID 80585438

IUPAC2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CC1CCCS1
InChIInChI=1S/C12H17NOS/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h6,8,12H,3-5,7H2,1-2H3
InChIKeyJCTXDKJPDJUXQP-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.81
Rot. Bonds3

About 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde (PubChem CID 80585438) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde
PubChem CID80585438
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CC1CCCS1
InChIInChI=1S/C12H17NOS/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h6,8,12H,3-5,7H2,1-2H3
InChIKeyJCTXDKJPDJUXQP-UHFFFAOYSA-N
XLogP2.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-[(2-methylcyclopentyl)methyl]pyrrole-3-carbaldehyde
CID 107418791
1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 61024491
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 62233193
1-(2,6-dimethylpiperidin-1-yl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 83015341
2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
CID 62056250
1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 103461869
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80599879
ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate
CID 80610006
3-(3-formyl-2,5-dimethylpyrrol-1-yl)propanamide
CID 43553582
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 23008567
2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585735
6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid
CID 114207539

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde (CID 80585438) is 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1CC1CCCS1.
What is the InChIKey of 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde?
The InChIKey is JCTXDKJPDJUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h6,8,12H,3-5,7H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde has a molecular weight of 223.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 80585438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).