1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C15H14O2S — CID 138969227

IUPAC1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1C2CCC1C1(Sc3ccccc3)C=CC2O1
InChIInChI=1S/C15H14O2S/c16-14-11-6-7-12(14)15(9-8-13(11)17-15)18-10-4-2-1-3-5-10/h1-5,8-9,11-13H,6-7H2
InChIKeyHSWVRZJZNCISBW-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.04
Rot. Bonds2

About 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 138969227) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID138969227
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESO=C1C2CCC1C1(Sc3ccccc3)C=CC2O1
InChIInChI=1S/C15H14O2S/c16-14-11-6-7-12(14)15(9-8-13(11)17-15)18-10-4-2-1-3-5-10/h1-5,8-9,11-13H,6-7H2
InChIKeyHSWVRZJZNCISBW-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
8-Bromo-1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969435
1-Phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969665
(1S,2S,5S,6S)-1-phenylselanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 139050592
(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
CID 10611520
(1S,2S,6R,7R)-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11010670
(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11011600
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 11065588
(1R,6S,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11119703
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 11781136
(1S,2S,4S,5R)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975829
(1R,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975830

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 138969227) is 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is O=C1C2CCC1C1(Sc3ccccc3)C=CC2O1.
What is the InChIKey of 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is HSWVRZJZNCISBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-14-11-6-7-12(14)15(9-8-13(11)17-15)18-10-4-2-1-3-5-10/h1-5,8-9,11-13H,6-7H2.
What are the key properties of 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 258.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 138969227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).