3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione

C12H17NO3S2 — CID 174154391

IUPAC3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione
SMILESCCC(=O)CCCN1C(=O)C(SC)=C(SC)C1=O
InChIInChI=1S/C12H17NO3S2/c1-4-8(14)6-5-7-13-11(15)9(17-2)10(18-3)12(13)16/h4-7H2,1-3H3
InChIKeyFXNLZOOMZMHJFD-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.05
Rot. Bonds7

About 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione

3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione (PubChem CID 174154391) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione
PubChem CID174154391
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione
SMILESCCC(=O)CCCN1C(=O)C(SC)=C(SC)C1=O
InChIInChI=1S/C12H17NO3S2/c1-4-8(14)6-5-7-13-11(15)9(17-2)10(18-3)12(13)16/h4-7H2,1-3H3
InChIKeyFXNLZOOMZMHJFD-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione (CID 174154391) is 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione is CCC(=O)CCCN1C(=O)C(SC)=C(SC)C1=O.
What is the InChIKey of 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione?
The InChIKey is FXNLZOOMZMHJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-4-8(14)6-5-7-13-11(15)9(17-2)10(18-3)12(13)16/h4-7H2,1-3H3.
What are the key properties of 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione?
3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione has a molecular weight of 287.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 174154391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).