(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

C12H19NO2S — CID 46201750

IUPAC(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCN1C(=O)[C@H]2CSC[C@H]2C1=O
InChIInChI=1S/C12H19NO2S/c1-2-3-4-5-6-13-11(14)9-7-16-8-10(9)12(13)15/h9-10H,2-8H2,1H3/t9-,10+
InChIKeyAFWFSNTYCKIBLR-AOOOYVTPSA-N
MW241.36 g/mol
LogP1.91
Rot. Bonds5

About (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (PubChem CID 46201750) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
PubChem CID46201750
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCN1C(=O)[C@H]2CSC[C@H]2C1=O
InChIInChI=1S/C12H19NO2S/c1-2-3-4-5-6-13-11(14)9-7-16-8-10(9)12(13)15/h9-10H,2-8H2,1H3/t9-,10+
InChIKeyAFWFSNTYCKIBLR-AOOOYVTPSA-N
XLogP1.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.91
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

5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 75146607
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 (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (CID 46201750) is (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is CCCCCCN1C(=O)[C@H]2CSC[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is AFWFSNTYCKIBLR-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-2-3-4-5-6-13-11(14)9-7-16-8-10(9)12(13)15/h9-10H,2-8H2,1H3/t9-,10+.
What are the key properties of (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 241.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).