1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione

C20H23NO2S2 — CID 132937304

IUPAC1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2cccs2)=C(c2cccs2)C1=O
InChIInChI=1S/C20H23NO2S2/c1-2-3-4-5-6-7-12-21-19(22)17(15-10-8-13-24-15)18(20(21)23)16-11-9-14-25-16/h8-11,13-14H,2-7,12H2,1H3
InChIKeySRSLCJHOPOWVCB-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.45
Rot. Bonds9

About 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione

1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione (PubChem CID 132937304) has the molecular formula C20H23NO2S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
PubChem CID132937304
Molecular FormulaC20H23NO2S2
Molecular Weight373.54 g/mol
Exact Mass373.12
IUPAC Name1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2cccs2)=C(c2cccs2)C1=O
InChIInChI=1S/C20H23NO2S2/c1-2-3-4-5-6-7-12-21-19(22)17(15-10-8-13-24-15)18(20(21)23)16-11-9-14-25-16/h8-11,13-14H,2-7,12H2,1H3
InChIKeySRSLCJHOPOWVCB-UHFFFAOYSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508
1-pentyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552864
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
3-benzylsulfanyl-1-hexyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553510
3-(4-methylpiperidin-1-yl)-1-pentyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552830
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
1-butyl-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552906
1-butyl-3-(N-methylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552896
2,5-dihexyl-1,4-bis(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;trichloroiron
CID 160767384
1-butyl-3-(N-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552894
5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione (CID 132937304) is 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2cccs2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SRSLCJHOPOWVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S2/c1-2-3-4-5-6-7-12-21-19(22)17(15-10-8-13-24-15)18(20(21)23)16-11-9-14-25-16/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione?
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione has a molecular weight of 373.54 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 132937304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).