2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol

C12H9F3N2OS — CID 175801513

IUPAC2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
SMILESCSc1nc(-c2ccccc2O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2OS/c1-19-11-16-8(6-10(17-11)12(13,14)15)7-4-2-3-5-9(7)18/h2-6,18H,1H3
InChIKeySGDSOJHTDMPNHH-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.59
Rot. Bonds2

About 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol

2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol (PubChem CID 175801513) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
PubChem CID175801513
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
SMILESCSc1nc(-c2ccccc2O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2OS/c1-19-11-16-8(6-10(17-11)12(13,14)15)7-4-2-3-5-9(7)18/h2-6,18H,1H3
InChIKeySGDSOJHTDMPNHH-UHFFFAOYSA-N
XLogP3.59
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The IUPAC name of 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol (CID 175801513) is 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol.
What is the SMILES notation for 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The canonical SMILES for 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol is CSc1nc(-c2ccccc2O)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The InChIKey is SGDSOJHTDMPNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c1-19-11-16-8(6-10(17-11)12(13,14)15)7-4-2-3-5-9(7)18/h2-6,18H,1H3.
What are the key properties of 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol has a molecular weight of 286.28 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol is sourced from PubChem (CID 175801513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).