2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde

C9H11NOS — CID 167130466

IUPAC2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde
SMILESC=C(S)n1c(C)cc(C=O)c1C
InChIInChI=1S/C9H11NOS/c1-6-4-9(5-11)7(2)10(6)8(3)12/h4-5,12H,3H2,1-2H3
InChIKeyKDGDVIFRFBMFHV-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.28
Rot. Bonds2

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

2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde (PubChem CID 167130466) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde
PubChem CID167130466
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde
SMILESC=C(S)n1c(C)cc(C=O)c1C
InChIInChI=1S/C9H11NOS/c1-6-4-9(5-11)7(2)10(6)8(3)12/h4-5,12H,3H2,1-2H3
InChIKeyKDGDVIFRFBMFHV-UHFFFAOYSA-N
XLogP2.28
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
CID 39869824
2,5-dimethyl-1-pentan-3-ylpyrrole-3-carbaldehyde
CID 23008366
1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 1121681
3-(3-formyl-2,5-dimethylpyrrol-1-yl)propanamide
CID 43553582
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
2,5-dimethyl-1-(4-methylpiperazin-1-yl)pyrrole-3-carbaldehyde
CID 83015464
2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde
CID 28992113
1-(2,6-dimethylpiperidin-1-yl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 83015341
1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 28974630
2,5-dimethyl-1-(3-methylpentan-2-yl)pyrrole-3-carbaldehyde
CID 61463725
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde;methanamine
CID 145362966
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde (CID 167130466) is 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde is C=C(S)n1c(C)cc(C=O)c1C.
What is the InChIKey of 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde?
The InChIKey is KDGDVIFRFBMFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6-4-9(5-11)7(2)10(6)8(3)12/h4-5,12H,3H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1-sulfanylethenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 167130466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).