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

C20H25NO2S — CID 110559665

IUPAC1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccccc2)C(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C20H25NO2S/c1-14(2)24-18-17(15-10-6-5-7-11-15)19(22)21(20(18)23)16-12-8-3-4-9-13-16/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3
InChIKeyRUFLDBVHHGOAGW-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.63
Rot. Bonds4

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

1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110559665) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110559665
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccccc2)C(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C20H25NO2S/c1-14(2)24-18-17(15-10-6-5-7-11-15)19(22)21(20(18)23)16-12-8-3-4-9-13-16/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3
InChIKeyRUFLDBVHHGOAGW-UHFFFAOYSA-N
XLogP4.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.63
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-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110559665) is 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is CC(C)SC1=C(c2ccccc2)C(=O)N(C2CCCCCC2)C1=O.
What is the InChIKey of 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is RUFLDBVHHGOAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-14(2)24-18-17(15-10-6-5-7-11-15)19(22)21(20(18)23)16-12-8-3-4-9-13-16/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 343.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110559665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).