1-(thian-2-ylmethyl)pyrrole-2,5-dione

C10H13NO2S — CID 80599937

IUPAC1-(thian-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1CCCCS1
InChIInChI=1S/C10H13NO2S/c12-9-4-5-10(13)11(9)7-8-3-1-2-6-14-8/h4-5,8H,1-3,6-7H2
InChIKeyWHHBNEITJHYYKQ-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.20
Rot. Bonds2

About 1-(thian-2-ylmethyl)pyrrole-2,5-dione

1-(thian-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 80599937) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-(thian-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(thian-2-ylmethyl)pyrrole-2,5-dione
PubChem CID80599937
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name1-(thian-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1CCCCS1
InChIInChI=1S/C10H13NO2S/c12-9-4-5-10(13)11(9)7-8-3-1-2-6-14-8/h4-5,8H,1-3,6-7H2
InChIKeyWHHBNEITJHYYKQ-UHFFFAOYSA-N
XLogP1.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(thian-2-ylmethyl)imidazolidin-4-one
CID 83270608
3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one
CID 89268168
6-methyl-4-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylic acid
CID 114207539
2-methyl-3-(thian-2-ylmethyl)imidazolidin-4-one
CID 83271322
5-methyl-2-(4-methylphenyl)-3-(thian-2-ylmethyl)imidazolidin-4-one
CID 83266966
3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83270360
5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 80643219
2-(4-chlorophenyl)-5-methyl-3-(thian-2-ylmethyl)imidazolidin-4-one
CID 83266975
ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate
CID 80610006
3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207320
3-(thian-2-ylmethyl)-1H-imidazole-2-thione
CID 80612743
2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 80611986

Frequently Asked Questions

What is the IUPAC name of 1-(thian-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 1-(thian-2-ylmethyl)pyrrole-2,5-dione (CID 80599937) is 1-(thian-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(thian-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(thian-2-ylmethyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CC1CCCCS1.
What is the InChIKey of 1-(thian-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is WHHBNEITJHYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c12-9-4-5-10(13)11(9)7-8-3-1-2-6-14-8/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(thian-2-ylmethyl)pyrrole-2,5-dione?
1-(thian-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 211.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 80599937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).