5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one

C21H20O2S — CID 151933304

IUPAC5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Sc3ccc(C(=O)C4CCCC4)cc3)ccc21
InChIInChI=1S/C21H20O2S/c22-20-12-7-16-13-18(10-11-19(16)20)24-17-8-5-15(6-9-17)21(23)14-3-1-2-4-14/h5-6,8-11,13-14H,1-4,7,12H2
InChIKeySZGMDTOCTDEEER-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.34
Rot. Bonds4

About 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one

5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one (PubChem CID 151933304) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one
PubChem CID151933304
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Sc3ccc(C(=O)C4CCCC4)cc3)ccc21
InChIInChI=1S/C21H20O2S/c22-20-12-7-16-13-18(10-11-19(16)20)24-17-8-5-15(6-9-17)21(23)14-3-1-2-4-14/h5-6,8-11,13-14H,1-4,7,12H2
InChIKeySZGMDTOCTDEEER-UHFFFAOYSA-N
XLogP5.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one (CID 151933304) is 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one is O=C1CCc2cc(Sc3ccc(C(=O)C4CCCC4)cc3)ccc21.
What is the InChIKey of 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is SZGMDTOCTDEEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c22-20-12-7-16-13-18(10-11-19(16)20)24-17-8-5-15(6-9-17)21(23)14-3-1-2-4-14/h5-6,8-11,13-14H,1-4,7,12H2.
What are the key properties of 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one?
5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 336.46 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclopentanecarbonyl)phenyl]sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 151933304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).