2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine

C16H20F3NOS — CID 20692872

IUPAC2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine
SMILESCSC1CCC(/C=C(\C)c2ccc(OC(F)(F)F)cn2)CC1
InChIInChI=1S/C16H20F3NOS/c1-11(9-12-3-6-14(22-2)7-4-12)15-8-5-13(10-20-15)21-16(17,18)19/h5,8-10,12,14H,3-4,6-7H2,1-2H3/b11-9+
InChIKeyFSZZIAURKPYCNW-PKNBQFBNSA-N
MW331.40 g/mol
LogP5.31
Rot. Bonds4

About 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine

2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine (PubChem CID 20692872) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Name2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine
PubChem CID20692872
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine
SMILESCSC1CCC(/C=C(\C)c2ccc(OC(F)(F)F)cn2)CC1
InChIInChI=1S/C16H20F3NOS/c1-11(9-12-3-6-14(22-2)7-4-12)15-8-5-13(10-20-15)21-16(17,18)19/h5,8-10,12,14H,3-4,6-7H2,1-2H3/b11-9+
InChIKeyFSZZIAURKPYCNW-PKNBQFBNSA-N
XLogP5.31
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine?
The IUPAC name of 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine (CID 20692872) is 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine.
What is the SMILES notation for 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine?
The canonical SMILES for 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine is CSC1CCC(/C=C(\C)c2ccc(OC(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine?
The InChIKey is FSZZIAURKPYCNW-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H20F3NOS/c1-11(9-12-3-6-14(22-2)7-4-12)15-8-5-13(10-20-15)21-16(17,18)19/h5,8-10,12,14H,3-4,6-7H2,1-2H3/b11-9+.
What are the key properties of 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine?
2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine has a molecular weight of 331.40 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-methylsulfanylcyclohexyl)prop-1-en-2-yl]-5-(trifluoromethoxy)pyridine is sourced from PubChem (CID 20692872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).