5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde

C12H9NOS — CID 115007433

IUPAC5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde
SMILESCc1cccc2c1sc1cc(C=O)[nH]c12
InChIInChI=1S/C12H9NOS/c1-7-3-2-4-9-11-10(15-12(7)9)5-8(6-14)13-11/h2-6,13H,1H3
InChIKeyQKNTUAFZWMCEOL-UHFFFAOYSA-N
MW215.28 g/mol
LogP3.50
Rot. Bonds1

About 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde

5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde (PubChem CID 115007433) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde
PubChem CID115007433
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Name5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde
SMILESCc1cccc2c1sc1cc(C=O)[nH]c12
InChIInChI=1S/C12H9NOS/c1-7-3-2-4-9-11-10(15-12(7)9)5-8(6-14)13-11/h2-6,13H,1H3
InChIKeyQKNTUAFZWMCEOL-UHFFFAOYSA-N
XLogP3.50
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1H-[1]benzofuro[3,2-b]pyrrole-2-carbaldehyde
CID 115007429
7-hydroxy-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde
CID 115007560
4,6-dimethyldibenzothiophene
CID 161055331
2-(6-methyldibenzothiophen-1-yl)acetaldehyde
CID 13128340
4,5-dimethylthioxanthen-9-one
CID 10800095
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494
7-methyl-2-(5-methylthiophen-2-yl)-1H-indole-3-carbaldehyde
CID 3799575
5-hydroxy-1H-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid
CID 115007388
2-benzyl-6-methyldibenzothiophene
CID 155004541
4,8-dimethyl-1H-quinoline-2-thione
CID 2118128
2,6-dimethylbenzaldehyde
CID 159545887
4,6-dimethyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 167093521

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde?
The IUPAC name of 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde (CID 115007433) is 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde?
The canonical SMILES for 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde is Cc1cccc2c1sc1cc(C=O)[nH]c12.
What is the InChIKey of 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde?
The InChIKey is QKNTUAFZWMCEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS/c1-7-3-2-4-9-11-10(15-12(7)9)5-8(6-14)13-11/h2-6,13H,1H3.
What are the key properties of 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde?
5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde has a molecular weight of 215.28 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-[1]benzothiolo[3,2-b]pyrrole-2-carbaldehyde is sourced from PubChem (CID 115007433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).