5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

C14H23NO2S — CID 75146607

IUPAC5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)C2CSCC2C1=O
InChIInChI=1S/C14H23NO2S/c1-2-3-4-5-6-7-8-15-13(16)11-9-18-10-12(11)14(15)17/h11-12H,2-10H2,1H3
InChIKeyOIBZLOQZVXWVMS-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.69
Rot. Bonds7

About 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (PubChem CID 75146607) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
PubChem CID75146607
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)C2CSCC2C1=O
InChIInChI=1S/C14H23NO2S/c1-2-3-4-5-6-7-8-15-13(16)11-9-18-10-12(11)14(15)17/h11-12H,2-10H2,1H3
InChIKeyOIBZLOQZVXWVMS-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 46201750
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
CID 46201529
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
(3aR,6aS)-5-butyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
CID 46201487
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
3,7-dihexylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetrone
CID 10621260
tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 46201182
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846

Frequently Asked Questions

What is the IUPAC name of 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (CID 75146607) is 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)C2CSCC2C1=O.
What is the InChIKey of 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is OIBZLOQZVXWVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-2-3-4-5-6-7-8-15-13(16)11-9-18-10-12(11)14(15)17/h11-12H,2-10H2,1H3.
What are the key properties of 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 269.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 75146607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).