(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone

C15H17FOS — CID 163738900

IUPAC(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESCSCC1=CCC(C(=O)C2=CCC(F)C=C2)C=C1
InChIInChI=1S/C15H17FOS/c1-18-10-11-2-4-12(5-3-11)15(17)13-6-8-14(16)9-7-13/h2-4,6-8,12,14H,5,9-10H2,1H3
InChIKeyLGAUJYYAUJIALB-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.65
Rot. Bonds4

About (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone

(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone (PubChem CID 163738900) has the molecular formula C15H17FOS and a molecular weight of 264.37 g/mol. Its IUPAC name is (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone
PubChem CID163738900
Molecular FormulaC15H17FOS
Molecular Weight264.37 g/mol
Exact Mass264.10
IUPAC Name(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESCSCC1=CCC(C(=O)C2=CCC(F)C=C2)C=C1
InChIInChI=1S/C15H17FOS/c1-18-10-11-2-4-12(5-3-11)15(17)13-6-8-14(16)9-7-13/h2-4,6-8,12,14H,5,9-10H2,1H3
InChIKeyLGAUJYYAUJIALB-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone with MolForge

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Related Compounds

6-(Methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
CID 10105644
2-Tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10242748
2-Tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10399886
2-Butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11776911
5-Oxotetrahydrothiochromene
CID 129799212
1-[(6Z)-4-fluoro-6-(3H-thiophen-2-ylidene)cyclohexa-2,4-dien-1-yl]ethanone
CID 70081289
2-Ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10243470
6,6-Bis(methylsulfanylmethyl)-2-propan-2-ylcyclohexa-2,4-dien-1-one
CID 10332657
2,6-Bis(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10422470
2-Tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10445856
5,6-Dimethyl-2,6-bis[(methylsulfanyl)methyl]-2,4-cyclohexadien-1-one
CID 11776523
2-Butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 11777943

Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone?
The IUPAC name of (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone (CID 163738900) is (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone.
What is the SMILES notation for (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone?
The canonical SMILES for (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone is CSCC1=CCC(C(=O)C2=CCC(F)C=C2)C=C1.
What is the InChIKey of (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone?
The InChIKey is LGAUJYYAUJIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FOS/c1-18-10-11-2-4-12(5-3-11)15(17)13-6-8-14(16)9-7-13/h2-4,6-8,12,14H,5,9-10H2,1H3.
What are the key properties of (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone?
(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 264.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 163738900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).