1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione

C19H23NO2S — CID 110559627

IUPAC1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccccc2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H23NO2S/c1-13(2)23-17-16(14-9-5-3-6-10-14)18(21)20(19(17)22)15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3
InChIKeyWSVQXRKFCVBSAY-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.24
Rot. Bonds4

About 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110559627) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110559627
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccccc2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H23NO2S/c1-13(2)23-17-16(14-9-5-3-6-10-14)18(21)20(19(17)22)15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3
InChIKeyWSVQXRKFCVBSAY-UHFFFAOYSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110559627) is 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is CC(C)SC1=C(c2ccccc2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is WSVQXRKFCVBSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-13(2)23-17-16(14-9-5-3-6-10-14)18(21)20(19(17)22)15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 329.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110559627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).