3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione

C17H11Cl2NO2S2 — CID 135391545

IUPAC3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H11Cl2NO2S2/c1-20-16(21)14(23-12-6-2-10(18)3-7-12)15(17(20)22)24-13-8-4-11(19)5-9-13/h2-9H,1H3
InChIKeyLIGQIUYLLYHWIK-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.09
Rot. Bonds4

About 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione

3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione (PubChem CID 135391545) has the molecular formula C17H11Cl2NO2S2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione
PubChem CID135391545
Molecular FormulaC17H11Cl2NO2S2
Molecular Weight396.32 g/mol
Exact Mass394.96
IUPAC Name3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H11Cl2NO2S2/c1-20-16(21)14(23-12-6-2-10(18)3-7-12)15(17(20)22)24-13-8-4-11(19)5-9-13/h2-9H,1H3
InChIKeyLIGQIUYLLYHWIK-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione?
The IUPAC name of 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione (CID 135391545) is 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione is CN1C(=O)C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione?
The InChIKey is LIGQIUYLLYHWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2S2/c1-20-16(21)14(23-12-6-2-10(18)3-7-12)15(17(20)22)24-13-8-4-11(19)5-9-13/h2-9H,1H3.
What are the key properties of 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione?
3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione has a molecular weight of 396.32 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-chlorophenyl)sulfanyl]-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 135391545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).