(3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one

C22H24OS — CID 100958769

IUPAC(3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one
SMILESCC1(C)CC(Sc2ccccc2)C/C(c2ccccc2)=C\CC1=O
InChIInChI=1S/C22H24OS/c1-22(2)16-20(24-19-11-7-4-8-12-19)15-18(13-14-21(22)23)17-9-5-3-6-10-17/h3-13,20H,14-16H2,1-2H3/b18-13+
InChIKeyCSARPEQXOAJSEK-QGOAFFKASA-N
MW336.50 g/mol
LogP6.01
Rot. Bonds3

About (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one

(3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one (PubChem CID 100958769) has the molecular formula C22H24OS and a molecular weight of 336.50 g/mol. Its IUPAC name is (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one.

Molecular Properties

Compound Name(3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one
PubChem CID100958769
Molecular FormulaC22H24OS
Molecular Weight336.50 g/mol
Exact Mass336.15
IUPAC Name(3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one
SMILESCC1(C)CC(Sc2ccccc2)C/C(c2ccccc2)=C\CC1=O
InChIInChI=1S/C22H24OS/c1-22(2)16-20(24-19-11-7-4-8-12-19)15-18(13-14-21(22)23)17-9-5-3-6-10-17/h3-13,20H,14-16H2,1-2H3/b18-13+
InChIKeyCSARPEQXOAJSEK-QGOAFFKASA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one?
The IUPAC name of (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one (CID 100958769) is (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one.
What is the SMILES notation for (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one?
The canonical SMILES for (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one is CC1(C)CC(Sc2ccccc2)C/C(c2ccccc2)=C\CC1=O.
What is the InChIKey of (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one?
The InChIKey is CSARPEQXOAJSEK-QGOAFFKASA-N. The full InChI is InChI=1S/C22H24OS/c1-22(2)16-20(24-19-11-7-4-8-12-19)15-18(13-14-21(22)23)17-9-5-3-6-10-17/h3-13,20H,14-16H2,1-2H3/b18-13+.
What are the key properties of (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one?
(3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one has a molecular weight of 336.50 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one is sourced from PubChem (CID 100958769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).