1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene

C9H12F2S — CID 173055845

IUPAC1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(C(F)F)CC(C)C=C1
InChIInChI=1S/C9H12F2S/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-4,6,9H,5H2,1-2H3
InChIKeyWQBFCELIVXTYDN-UHFFFAOYSA-N
MW190.26 g/mol
LogP3.46
Rot. Bonds2

About 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene

1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene (PubChem CID 173055845) has the molecular formula C9H12F2S and a molecular weight of 190.26 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene
PubChem CID173055845
Molecular FormulaC9H12F2S
Molecular Weight190.26 g/mol
Exact Mass190.06
IUPAC Name1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1=C(C(F)F)CC(C)C=C1
InChIInChI=1S/C9H12F2S/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-4,6,9H,5H2,1-2H3
InChIKeyWQBFCELIVXTYDN-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
5-Methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 21560033
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
(5S)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 70326081
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
1-Methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 89514189
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
5-Ethyl-1-fluoro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene
CID 91499370
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene (CID 173055845) is 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene is CSC1=C(C(F)F)CC(C)C=C1.
What is the InChIKey of 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is WQBFCELIVXTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2S/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene?
1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 190.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-methyl-2-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 173055845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).