1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

C18H23NO3S — CID 110551306

IUPAC1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(SC(C)C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C18H23NO3S/c1-11(2)10-22-14-8-6-13(7-9-14)15-16(23-12(3)4)18(21)19(5)17(15)20/h6-9,11-12H,10H2,1-5H3
InChIKeyCKMRKZLAOXXRFR-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.57
Rot. Bonds6

About 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110551306) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110551306
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(SC(C)C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C18H23NO3S/c1-11(2)10-22-14-8-6-13(7-9-14)15-16(23-12(3)4)18(21)19(5)17(15)20/h6-9,11-12H,10H2,1-5H3
InChIKeyCKMRKZLAOXXRFR-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006
3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551304
3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547230
1-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551439
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551265
3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551565
3-(4-chlorophenyl)sulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-propan-2-ylpyrrole-2,5-dione
CID 110551619
3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590091
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110551306) is 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is CC(C)COc1ccc(C2=C(SC(C)C)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is CKMRKZLAOXXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-11(2)10-22-14-8-6-13(7-9-14)15-16(23-12(3)4)18(21)19(5)17(15)20/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 333.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110551306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).