1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3S — CID 166786201

IUPAC1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1=CC=C(C)CC1C(F)(F)F
InChIInChI=1S/C9H11F3S/c1-6-3-4-8(13-2)7(5-6)9(10,11)12/h3-4,7H,5H2,1-2H3
InChIKeyJFAYSCMYZPKVPP-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.76
Rot. Bonds1

About 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene

1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 166786201) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID166786201
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1=CC=C(C)CC1C(F)(F)F
InChIInChI=1S/C9H11F3S/c1-6-3-4-8(13-2)7(5-6)9(10,11)12/h3-4,7H,5H2,1-2H3
InChIKeyJFAYSCMYZPKVPP-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.76
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
5-Ethyl-1,4-difluoro-2-methylsulfanylcyclohexa-1,3-diene
CID 68202626
6-Ethyl-1-fluoro-3-methylsulfanylcyclohexa-1,3-diene
CID 68311918
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
3-[3-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2H-thiete
CID 89791542
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
CID 130391135

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 166786201) is 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CSC1=CC=C(C)CC1C(F)(F)F.
What is the InChIKey of 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is JFAYSCMYZPKVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3S/c1-6-3-4-8(13-2)7(5-6)9(10,11)12/h3-4,7H,5H2,1-2H3.
What are the key properties of 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 208.25 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfanyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 166786201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).