S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate

C8H9NO2S — CID 130005708

IUPACS-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate
SMILESCSC(=O)c1cc(C=O)c(C)[nH]1
InChIInChI=1S/C8H9NO2S/c1-5-6(4-10)3-7(9-5)8(11)12-2/h3-4,9H,1-2H3
InChIKeyVZSFOXZNVPBKFZ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.64
Rot. Bonds2

About S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate

S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate (PubChem CID 130005708) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate.

Molecular Properties

Compound NameS-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate
PubChem CID130005708
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC NameS-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate
SMILESCSC(=O)c1cc(C=O)c(C)[nH]1
InChIInChI=1S/C8H9NO2S/c1-5-6(4-10)3-7(9-5)8(11)12-2/h3-4,9H,1-2H3
InChIKeyVZSFOXZNVPBKFZ-UHFFFAOYSA-N
XLogP1.64
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 143604934
(3-formyl-5-methyl-2-methylsulfanylphenyl)boronic acid
CID 164895740
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
3-formyl-6-methylpyridine-2-carboxylic acid
CID 105432557
2,3,4-triformyl-6-methylbenzoic acid
CID 87124233
6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 82520973
N,N,4,5-tetramethyl-1H-pyrrole-2-carboxamide
CID 130005161
2,5-difluoro-3-methylsulfanylbenzaldehyde
CID 117275473
5-formyl-4-methylpyridine-2-carboxamide
CID 151701990
2-chloro-5-hydroxy-1H-pyrrole-3-carbaldehyde
CID 98012839
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
1-(2-formyl-4,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117310769

Frequently Asked Questions

What is the IUPAC name of S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate?
The IUPAC name of S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate (CID 130005708) is S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate.
What is the SMILES notation for S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate?
The canonical SMILES for S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate is CSC(=O)c1cc(C=O)c(C)[nH]1.
What is the InChIKey of S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate?
The InChIKey is VZSFOXZNVPBKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-5-6(4-10)3-7(9-5)8(11)12-2/h3-4,9H,1-2H3.
What are the key properties of S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate?
S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate has a molecular weight of 183.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-formyl-5-methyl-1H-pyrrole-2-carbothioate is sourced from PubChem (CID 130005708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).