2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine

C18H18F3NO2S — CID 70657648

IUPAC2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine
SMILESC=C(COc1ccc(C(F)(F)F)cn1)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C18H18F3NO2S/c1-12(11-25-15-5-6-16(23-3)13(2)8-15)10-24-17-7-4-14(9-22-17)18(19,20)21/h4-9H,1,10-11H2,2-3H3
InChIKeyXNQHGZZOEDLDBU-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.14
Rot. Bonds7

About 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine

2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine (PubChem CID 70657648) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine
PubChem CID70657648
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine
SMILESC=C(COc1ccc(C(F)(F)F)cn1)CSc1ccc(OC)c(C)c1
InChIInChI=1S/C18H18F3NO2S/c1-12(11-25-15-5-6-16(23-3)13(2)8-15)10-24-17-7-4-14(9-22-17)18(19,20)21/h4-9H,1,10-11H2,2-3H3
InChIKeyXNQHGZZOEDLDBU-UHFFFAOYSA-N
XLogP5.14
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine (CID 70657648) is 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine is C=C(COc1ccc(C(F)(F)F)cn1)CSc1ccc(OC)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is XNQHGZZOEDLDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-12(11-25-15-5-6-16(23-3)13(2)8-15)10-24-17-7-4-14(9-22-17)18(19,20)21/h4-9H,1,10-11H2,2-3H3.
What are the key properties of 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine?
2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 369.41 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 70657648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).