5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene

C14H13F3OS — CID 71165802

IUPAC5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1(Sc2ccccc2)C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C14H13F3OS/c1-13(19-12-5-3-2-4-6-12)9-7-11(8-10-13)18-14(15,16)17/h2-9H,10H2,1H3
InChIKeyCYPOKTVCMKDKHB-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.92
Rot. Bonds3

About 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene

5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 71165802) has the molecular formula C14H13F3OS and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID71165802
Molecular FormulaC14H13F3OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1(Sc2ccccc2)C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C14H13F3OS/c1-13(19-12-5-3-2-4-6-12)9-7-11(8-10-13)18-14(15,16)17/h2-9H,10H2,1H3
InChIKeyCYPOKTVCMKDKHB-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene
CID 10661002
[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
CID 10849056
(4-Methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium
CID 140641926
5-(Benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
CID 142628605
5-Ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628606
5-Ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628612
1-Fluoro-4-[(1-methoxycyclohexa-2,4-dien-1-yl)methylsulfanyl]benzene
CID 150256500
2-[2,2-Difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran
CID 175576123
Benzene, [(2-methoxy-1-methylene-2-propenyl)thio]-
CID 12291781
[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 11043976
(1-Ethoxy-3,3-difluoroprop-2-enyl)sulfanylbenzene
CID 15545475
(1,1,1-Trifluoro-2-methoxybutan-2-yl)sulfanylbenzene
CID 121221807

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 71165802) is 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is CC1(Sc2ccccc2)C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is CYPOKTVCMKDKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3OS/c1-13(19-12-5-3-2-4-6-12)9-7-11(8-10-13)18-14(15,16)17/h2-9H,10H2,1H3.
What are the key properties of 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 286.32 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 71165802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).