2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal

C10H11F3N2O3S — CID 18966116

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal
SMILESCOc1cc(OC)nc(SC(C=O)CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3S/c1-17-7-3-8(18-2)15-9(14-7)19-6(5-16)4-10(11,12)13/h3,5-6H,4H2,1-2H3
InChIKeyOSJBHMWCTQBLAH-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.11
Rot. Bonds6

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal (PubChem CID 18966116) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal
PubChem CID18966116
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal
SMILESCOc1cc(OC)nc(SC(C=O)CC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3S/c1-17-7-3-8(18-2)15-9(14-7)19-6(5-16)4-10(11,12)13/h3,5-6H,4H2,1-2H3
InChIKeyOSJBHMWCTQBLAH-UHFFFAOYSA-N
XLogP2.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal (CID 18966116) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal is COc1cc(OC)nc(SC(C=O)CC(F)(F)F)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal?
The InChIKey is OSJBHMWCTQBLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-17-7-3-8(18-2)15-9(14-7)19-6(5-16)4-10(11,12)13/h3,5-6H,4H2,1-2H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal has a molecular weight of 296.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal is sourced from PubChem (CID 18966116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).