[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate

C12H16F6O2S — CID 170396336

IUPAC[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
SMILESCSCC(OC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O2S/c1-21-7-10(11(13,14)15,12(16,17)18)20-9(19)8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyLBBDZEZKQNKRRK-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.34
Rot. Bonds4

About [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate

[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate (PubChem CID 170396336) has the molecular formula C12H16F6O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
PubChem CID170396336
Molecular FormulaC12H16F6O2S
Molecular Weight338.31 g/mol
Exact Mass338.08
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate
SMILESCSCC(OC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O2S/c1-21-7-10(11(13,14)15,12(16,17)18)20-9(19)8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyLBBDZEZKQNKRRK-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
tert-butyl cyclododecanecarboxylate
CID 154013086
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)cyclopentanecarboxamide
CID 90522931
ethane;1,1,3,3,3-pentafluoroprop-1-en-2-yl cyclohexanecarboxylate
CID 91327981
ethane;methyl cyclohexanecarboxylate
CID 90871014
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
CID 127262385
(4-iodo-2-methylbutan-2-yl) cyclohexanecarboxylate
CID 89208476
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549856
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384358
[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate
CID 118261279
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770677
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate (CID 170396336) is [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate is CSCC(OC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate?
The InChIKey is LBBDZEZKQNKRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O2S/c1-21-7-10(11(13,14)15,12(16,17)18)20-9(19)8-5-3-2-4-6-8/h8H,2-7H2,1H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate?
[1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate has a molecular weight of 338.31 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(methylsulfanylmethyl)propan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 170396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).