4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene

C11H16F2S — CID 134569680

IUPAC4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=C(SCC(C)F)CC(C)C(F)=C1
InChIInChI=1S/C11H16F2S/c1-7-5-11(14-6-9(3)12)8(2)4-10(7)13/h4,7,9H,5-6H2,1-3H3
InChIKeyZPVOLMMNVVASSV-UHFFFAOYSA-N
MW218.31 g/mol
LogP4.24
Rot. Bonds3

About 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene

4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 134569680) has the molecular formula C11H16F2S and a molecular weight of 218.31 g/mol. Its IUPAC name is 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
PubChem CID134569680
Molecular FormulaC11H16F2S
Molecular Weight218.31 g/mol
Exact Mass218.09
IUPAC Name4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=C(SCC(C)F)CC(C)C(F)=C1
InChIInChI=1S/C11H16F2S/c1-7-5-11(14-6-9(3)12)8(2)4-10(7)13/h4,7,9H,5-6H2,1-3H3
InChIKeyZPVOLMMNVVASSV-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 22712813
6-butan-2-yl-2-fluoro-3,4-dihydro-2H-thiopyran
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2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
5-(Cyclopentylsulfanylmethyl)-2-fluoro-3-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 89434586
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
4-Ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
CID 123610113
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
CID 130391135
(3Z)-3-methyl-2-(methylsulfanylmethyl)-5-(trifluoromethyl)octa-1,3,5-triene
CID 132239726

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene (CID 134569680) is 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene is CC1=C(SCC(C)F)CC(C)C(F)=C1.
What is the InChIKey of 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is ZPVOLMMNVVASSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2S/c1-7-5-11(14-6-9(3)12)8(2)4-10(7)13/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene?
4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene has a molecular weight of 218.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 134569680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).