(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate

C11H17F3O2S — CID 146647621

IUPAC(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate
SMILESCSCC(OC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3O2S/c1-17-7-9(11(12,13)14)16-10(15)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3
InChIKeyISSRDQHGFZNROG-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.40
Rot. Bonds4

About (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate

(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate (PubChem CID 146647621) has the molecular formula C11H17F3O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate
PubChem CID146647621
Molecular FormulaC11H17F3O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate
SMILESCSCC(OC(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3O2S/c1-17-7-9(11(12,13)14)16-10(15)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3
InChIKeyISSRDQHGFZNROG-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate?
The IUPAC name of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate (CID 146647621) is (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate is CSCC(OC(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate?
The InChIKey is ISSRDQHGFZNROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2S/c1-17-7-9(11(12,13)14)16-10(15)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3.
What are the key properties of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate?
(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate has a molecular weight of 270.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) cyclohexanecarboxylate is sourced from PubChem (CID 146647621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).