2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate

C13H21F3O2S — CID 91603973

IUPAC2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C.COC(=O)C1(C(F)(F)F)CC2CCC1S2
InChIInChI=1S/C9H11F3O2S.C4H10/c1-14-7(13)8(9(10,11)12)4-5-2-3-6(8)15-5;1-4(2)3/h5-6H,2-4H2,1H3;4H,1-3H3
InChIKeyCAWQAAIUMCARTH-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.04
Rot. Bonds1

About 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate

2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91603973) has the molecular formula C13H21F3O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91603973
Molecular FormulaC13H21F3O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)C.COC(=O)C1(C(F)(F)F)CC2CCC1S2
InChIInChI=1S/C9H11F3O2S.C4H10/c1-14-7(13)8(9(10,11)12)4-5-2-3-6(8)15-5;1-4(2)3/h5-6H,2-4H2,1H3;4H,1-3H3
InChIKeyCAWQAAIUMCARTH-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate (CID 91603973) is 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate is CC(C)C.COC(=O)C1(C(F)(F)F)CC2CCC1S2.
What is the InChIKey of 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CAWQAAIUMCARTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2S.C4H10/c1-14-7(13)8(9(10,11)12)4-5-2-3-6(8)15-5;1-4(2)3/h5-6H,2-4H2,1H3;4H,1-3H3.
What are the key properties of 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate?
2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;methyl 2-(trifluoromethyl)-7-thiabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91603973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).