1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C12H12F6S — CID 163505482

IUPAC1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1CC1SC1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C12H12F6S/c1-6-2-10(6)19-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-4,6,8,10H,2,5H2,1H3
InChIKeyCYFIXTINFJEKNK-UHFFFAOYSA-N
MW302.28 g/mol
LogP5.08
Rot. Bonds2

About 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 163505482) has the molecular formula C12H12F6S and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID163505482
Molecular FormulaC12H12F6S
Molecular Weight302.28 g/mol
Exact Mass302.06
IUPAC Name1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1CC1SC1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C12H12F6S/c1-6-2-10(6)19-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-4,6,8,10H,2,5H2,1H3
InChIKeyCYFIXTINFJEKNK-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 163505482) is 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is CC1CC1SC1=CC(C(F)(F)F)=CC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is CYFIXTINFJEKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6S/c1-6-2-10(6)19-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-4,6,8,10H,2,5H2,1H3.
What are the key properties of 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 302.28 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 163505482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).