(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate

C15H23F3O2S — CID 137467387

IUPAC(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate
SMILESC=C1CC(C)CC(CCC(=O)OC(CSC)C(F)(F)F)C1
InChIInChI=1S/C15H23F3O2S/c1-10-6-11(2)8-12(7-10)4-5-14(19)20-13(9-21-3)15(16,17)18/h11-13H,1,4-9H2,2-3H3
InChIKeyJNJIYAJXZOEOJM-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.60
Rot. Bonds6

About (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate

(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate (PubChem CID 137467387) has the molecular formula C15H23F3O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate
PubChem CID137467387
Molecular FormulaC15H23F3O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC Name(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate
SMILESC=C1CC(C)CC(CCC(=O)OC(CSC)C(F)(F)F)C1
InChIInChI=1S/C15H23F3O2S/c1-10-6-11(2)8-12(7-10)4-5-14(19)20-13(9-21-3)15(16,17)18/h11-13H,1,4-9H2,2-3H3
InChIKeyJNJIYAJXZOEOJM-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
The IUPAC name of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate (CID 137467387) is (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate.
What is the SMILES notation for (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
The canonical SMILES for (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate is C=C1CC(C)CC(CCC(=O)OC(CSC)C(F)(F)F)C1.
What is the InChIKey of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
The InChIKey is JNJIYAJXZOEOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O2S/c1-10-6-11(2)8-12(7-10)4-5-14(19)20-13(9-21-3)15(16,17)18/h11-13H,1,4-9H2,2-3H3.
What are the key properties of (1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate?
(1,1,1-trifluoro-3-methylsulfanylpropan-2-yl) 3-(3-methyl-5-methylidenecyclohexyl)propanoate has a molecular weight of 324.41 g/mol, XLogP of 4.60, 6 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) 3-(3-methyl-5-methylidenecyclohexyl)propanoate is sourced from PubChem (CID 137467387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).