3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene

C12H18F2S — CID 123848012

IUPAC3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
SMILESCSCC(C)CC1=C(C)C(F)=CC(F)C1
InChIInChI=1S/C12H18F2S/c1-8(7-15-3)4-10-5-11(13)6-12(14)9(10)2/h6,8,11H,4-5,7H2,1-3H3
InChIKeyMPLBSAMLIJKWNF-UHFFFAOYSA-N
MW232.34 g/mol
LogP4.29
Rot. Bonds4

About 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene

3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene (PubChem CID 123848012) has the molecular formula C12H18F2S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
PubChem CID123848012
Molecular FormulaC12H18F2S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene
SMILESCSCC(C)CC1=C(C)C(F)=CC(F)C1
InChIInChI=1S/C12H18F2S/c1-8(7-15-3)4-10-5-11(13)6-12(14)9(10)2/h6,8,11H,4-5,7H2,1-3H3
InChIKeyMPLBSAMLIJKWNF-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanethial
CID 90892324
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
3-Fluoro-1-(1-fluoroethyl)-2-propylsulfanylcyclohexa-1,3-diene
CID 156304581
1-(4-Methylcyclohex-3-en-1-yl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 167148448
5-Methyl-6-methylsulfanyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 173055862
1-(Difluoromethyl)-5-methyl-6-methylsulfanylcyclohexa-1,3-diene
CID 173055907
1-(1-Fluoroethyl)-5-methyl-6-methylsulfanylcyclohexa-1,3-diene
CID 173055919
5-(Butan-2-ylsulfanylmethyl)-2,4-difluoro-1-methylcyclohepta-1,3-diene
CID 143606070
3,7-Dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1-benzothiophene
CID 162553762
1-(2-Methylsulfanylpropan-2-yl)-4-propan-2-ylcyclohexa-1,3-diene
CID 123209398
1-Butan-2-yl-4-(2-methylsulfanylpropan-2-yl)cyclohexa-1,3-diene
CID 124018843
3,6-Dimethyl-2,3,4,5-tetrahydro-1-benzothiophene;ethane
CID 144672166

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene?
The IUPAC name of 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene (CID 123848012) is 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene?
The canonical SMILES for 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene is CSCC(C)CC1=C(C)C(F)=CC(F)C1.
What is the InChIKey of 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene?
The InChIKey is MPLBSAMLIJKWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2S/c1-8(7-15-3)4-10-5-11(13)6-12(14)9(10)2/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene?
3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene has a molecular weight of 232.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-methyl-1-(2-methyl-3-methylsulfanylpropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 123848012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).