3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol

C9H10ClF3N2OS — CID 106768751

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2OS/c1-5(2-3-16)17-7-4-6(10)14-8(15-7)9(11,12)13/h4-5,16H,2-3H2,1H3
InChIKeySBRZKVWYXARSCZ-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.01
Rot. Bonds4

About 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol (PubChem CID 106768751) has the molecular formula C9H10ClF3N2OS and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol
PubChem CID106768751
Molecular FormulaC9H10ClF3N2OS
Molecular Weight286.71 g/mol
Exact Mass286.02
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10ClF3N2OS/c1-5(2-3-16)17-7-4-6(10)14-8(15-7)9(11,12)13/h4-5,16H,2-3H2,1H3
InChIKeySBRZKVWYXARSCZ-UHFFFAOYSA-N
XLogP3.01
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol (CID 106768751) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol is CC(CCO)Sc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol?
The InChIKey is SBRZKVWYXARSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2OS/c1-5(2-3-16)17-7-4-6(10)14-8(15-7)9(11,12)13/h4-5,16H,2-3H2,1H3.
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol has a molecular weight of 286.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylbutan-1-ol is sourced from PubChem (CID 106768751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).