2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol

C20H16F3NOS — CID 174468709

IUPAC2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
SMILESCc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)ccc1O
InChIInChI=1S/C20H16F3NOS/c1-13-10-17(7-9-19(13)25)26-12-14-2-4-15(5-3-14)18-8-6-16(11-24-18)20(21,22)23/h2-11,25H,12H2,1H3
InChIKeyRXSQOLFSQIXSHE-UHFFFAOYSA-N
MW375.42 g/mol
LogP6.07
Rot. Bonds4

About 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol

2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol (PubChem CID 174468709) has the molecular formula C20H16F3NOS and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
PubChem CID174468709
Molecular FormulaC20H16F3NOS
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Name2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
SMILESCc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)ccc1O
InChIInChI=1S/C20H16F3NOS/c1-13-10-17(7-9-19(13)25)26-12-14-2-4-15(5-3-14)18-8-6-16(11-24-18)20(21,22)23/h2-11,25H,12H2,1H3
InChIKeyRXSQOLFSQIXSHE-UHFFFAOYSA-N
XLogP6.07
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
The IUPAC name of 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol (CID 174468709) is 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol.
What is the SMILES notation for 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
The canonical SMILES for 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol is Cc1cc(SCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)ccc1O.
What is the InChIKey of 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
The InChIKey is RXSQOLFSQIXSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NOS/c1-13-10-17(7-9-19(13)25)26-12-14-2-4-15(5-3-14)18-8-6-16(11-24-18)20(21,22)23/h2-11,25H,12H2,1H3.
What are the key properties of 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol?
2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol has a molecular weight of 375.42 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol is sourced from PubChem (CID 174468709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).