ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

C10H15F3S — CID 144994270

IUPACethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESCC.CC1=CC=C(SC(F)(F)F)CC1
InChIInChI=1S/C8H9F3S.C2H6/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h2,4H,3,5H2,1H3;1-2H3
InChIKeyPYIAEJIGUJUBBQ-UHFFFAOYSA-N
MW224.29 g/mol
LogP4.89
Rot. Bonds1

About ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 144994270) has the molecular formula C10H15F3S and a molecular weight of 224.29 g/mol. Its IUPAC name is ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
PubChem CID144994270
Molecular FormulaC10H15F3S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Nameethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESCC.CC1=CC=C(SC(F)(F)F)CC1
InChIInChI=1S/C8H9F3S.C2H6/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h2,4H,3,5H2,1H3;1-2H3
InChIKeyPYIAEJIGUJUBBQ-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
2-Ethylidene-3-methylidene-5-(2,2,2-trifluoroethyl)thiophene
CID 123823833
4-[(Z)-2-methylsulfanylprop-1-enyl]-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 132198908
(3Z)-3-methyl-2-(methylsulfanylmethyl)-5-(trifluoromethyl)octa-1,3,5-triene
CID 132239726
5-(2,2-Difluoropropyl)-2-methylidene-3-propan-2-ylidenethiophene
CID 134364769
(3E,5E)-2,3,6-trimethyl-4-(trifluoromethylsulfanyl)undeca-1,3,5-triene
CID 134389736
[2-Fluoro-4-(1-fluoroethenyl)cyclohexa-1,3-dien-1-yl] thiocyanate
CID 134480081

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (CID 144994270) is ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is CC.CC1=CC=C(SC(F)(F)F)CC1.
What is the InChIKey of ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is PYIAEJIGUJUBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3S.C2H6/c1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h2,4H,3,5H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 224.29 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 144994270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).