3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione

C24H27NO2S — CID 110549362

IUPAC3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C24H27NO2S/c1-4-5-6-10-15-25-23(26)21(19-14-13-17(2)18(3)16-19)22(24(25)27)28-20-11-8-7-9-12-20/h7-9,11-14,16H,4-6,10,15H2,1-3H3
InChIKeyMMWHETPMKMFYQZ-UHFFFAOYSA-N
MW393.55 g/mol
LogP5.76
Rot. Bonds8

About 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110549362) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110549362
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C24H27NO2S/c1-4-5-6-10-15-25-23(26)21(19-14-13-17(2)18(3)16-19)22(24(25)27)28-20-11-8-7-9-12-20/h7-9,11-14,16H,4-6,10,15H2,1-3H3
InChIKeyMMWHETPMKMFYQZ-UHFFFAOYSA-N
XLogP5.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.76
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

3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110572455

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione (CID 110549362) is 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione is CCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is MMWHETPMKMFYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-4-5-6-10-15-25-23(26)21(19-14-13-17(2)18(3)16-19)22(24(25)27)28-20-11-8-7-9-12-20/h7-9,11-14,16H,4-6,10,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 393.55 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110549362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).