ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate

C27H24O2S — CID 67625710

IUPACethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate
SMILESC=COC(=O)c1ccccc1-c1cccc2c1C(Sc1ccccc1)=CCC2(C)C
InChIInChI=1S/C27H24O2S/c1-4-29-26(28)22-14-9-8-13-20(22)21-15-10-16-23-25(21)24(17-18-27(23,2)3)30-19-11-6-5-7-12-19/h4-17H,1,18H2,2-3H3
InChIKeyBHOFOSYHXTVJHT-UHFFFAOYSA-N
MW412.55 g/mol
LogP7.47
Rot. Bonds5

About ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate

ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate (PubChem CID 67625710) has the molecular formula C27H24O2S and a molecular weight of 412.55 g/mol. Its IUPAC name is ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate.

Molecular Properties

Compound Nameethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate
PubChem CID67625710
Molecular FormulaC27H24O2S
Molecular Weight412.55 g/mol
Exact Mass412.15
IUPAC Nameethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate
SMILESC=COC(=O)c1ccccc1-c1cccc2c1C(Sc1ccccc1)=CCC2(C)C
InChIInChI=1S/C27H24O2S/c1-4-29-26(28)22-14-9-8-13-20(22)21-15-10-16-23-25(21)24(17-18-27(23,2)3)30-19-11-6-5-7-12-19/h4-17H,1,18H2,2-3H3
InChIKeyBHOFOSYHXTVJHT-UHFFFAOYSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate?
The IUPAC name of ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate (CID 67625710) is ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate.
What is the SMILES notation for ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate?
The canonical SMILES for ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate is C=COC(=O)c1ccccc1-c1cccc2c1C(Sc1ccccc1)=CCC2(C)C.
What is the InChIKey of ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate?
The InChIKey is BHOFOSYHXTVJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O2S/c1-4-29-26(28)22-14-9-8-13-20(22)21-15-10-16-23-25(21)24(17-18-27(23,2)3)30-19-11-6-5-7-12-19/h4-17H,1,18H2,2-3H3.
What are the key properties of ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate?
ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate has a molecular weight of 412.55 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-1-yl)benzoate is sourced from PubChem (CID 67625710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).