trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane

C9H13F5S — CID 139292427

IUPACtrans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane
SMILESCSC[C@H]1C[C@H](C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C9H13F5S/c1-15-5-6-2-7(9(12,13)14)4-8(10,11)3-6/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyCQTTZXHOAZCILS-BQBZGAKWSA-N
MW248.26 g/mol
LogP3.96
Rot. Bonds2

About trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane

trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane (PubChem CID 139292427) has the molecular formula C9H13F5S and a molecular weight of 248.26 g/mol. Its IUPAC name is trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Nametrans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane
PubChem CID139292427
Molecular FormulaC9H13F5S
Molecular Weight248.26 g/mol
Exact Mass248.07
IUPAC Nametrans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane
SMILESCSC[C@H]1C[C@H](C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C9H13F5S/c1-15-5-6-2-7(9(12,13)14)4-8(10,11)3-6/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyCQTTZXHOAZCILS-BQBZGAKWSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane?
The IUPAC name of trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane (CID 139292427) is trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane.
What is the SMILES notation for trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane?
The canonical SMILES for trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane is CSC[C@H]1C[C@H](C(F)(F)F)CC(F)(F)C1.
What is the InChIKey of trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane?
The InChIKey is CQTTZXHOAZCILS-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13F5S/c1-15-5-6-2-7(9(12,13)14)4-8(10,11)3-6/h6-7H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane?
trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane has a molecular weight of 248.26 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 139292427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).