1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde

C11H15NOS — CID 131048543

IUPAC1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CC1CCCSC1
InChIInChI=1S/C11H15NOS/c13-8-11-4-1-5-12(11)7-10-3-2-6-14-9-10/h1,4-5,8,10H,2-3,6-7,9H2
InChIKeyAGZUBVPFDQZMTP-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.44
Rot. Bonds3

About 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde

1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde (PubChem CID 131048543) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde
PubChem CID131048543
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1CC1CCCSC1
InChIInChI=1S/C11H15NOS/c13-8-11-4-1-5-12(11)7-10-3-2-6-14-9-10/h1,4-5,8,10H,2-3,6-7,9H2
InChIKeyAGZUBVPFDQZMTP-UHFFFAOYSA-N
XLogP2.44
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.44
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

1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde
CID 61023599
3-(thian-3-ylmethyl)triazolo[4,5-b]pyridine
CID 117159338
1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
CID 66407470
2-(thiolan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbaldehyde
CID 117131369
1-[(2-iodothiophen-3-yl)methyl]pyrrole-2-carbaldehyde
CID 125480195
8-chloro-3-(thian-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117146756
1-(cyclopentylmethyl)-3-methylpyridin-2-one
CID 115746868
1-(cyclopentylmethyl)pyridin-2-one
CID 115582447
2-(thian-3-ylmethyl)-1,3-oxazole-4-carbaldehyde
CID 115083368
1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carbaldehyde
CID 62993148
1-(3-phenylprop-2-ynyl)pyrrole-2-carbaldehyde
CID 66408994
1-(2-methyl-3-oxopropyl)pyrrole-2-carbaldehyde
CID 101090357

Frequently Asked Questions

What is the IUPAC name of 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde (CID 131048543) is 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde is O=Cc1cccn1CC1CCCSC1.
What is the InChIKey of 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde?
The InChIKey is AGZUBVPFDQZMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c13-8-11-4-1-5-12(11)7-10-3-2-6-14-9-10/h1,4-5,8,10H,2-3,6-7,9H2.
What are the key properties of 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde?
1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde has a molecular weight of 209.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-3-ylmethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 131048543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).