4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C16H14O2S — CID 595110

IUPAC4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CSc2ccccc2)=CC2C3C=CC(O3)C12
InChIInChI=1S/C16H14O2S/c17-16-10(9-19-11-4-2-1-3-5-11)8-12-13-6-7-14(18-13)15(12)16/h1-8,12-15H,9H2
InChIKeyRCLZTBKSFLYWEZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.86
Rot. Bonds3

About 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 595110) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID595110
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CSc2ccccc2)=CC2C3C=CC(O3)C12
InChIInChI=1S/C16H14O2S/c17-16-10(9-19-11-4-2-1-3-5-11)8-12-13-6-7-14(18-13)15(12)16/h1-8,12-15H,9H2
InChIKeyRCLZTBKSFLYWEZ-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.86
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

1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255385
1-[2-Methoxy-4-[(phenylthio)methyl]-1-cyclohex-3-enyl]ethanone
CID 15581406
(1R,2S,6R,7S)-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 21726047
(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255366
(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255367
(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255373
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255374
(1S,2R,6S,7R)-5-hydroxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255376
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255377
(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255379

Frequently Asked Questions

What is the IUPAC name of 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 595110) is 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(CSc2ccccc2)=CC2C3C=CC(O3)C12.
What is the InChIKey of 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is RCLZTBKSFLYWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c17-16-10(9-19-11-4-2-1-3-5-11)8-12-13-6-7-14(18-13)15(12)16/h1-8,12-15H,9H2.
What are the key properties of 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 270.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 595110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).