1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C14H9F3N2O3S — CID 134026463

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)12-3-4-18-13(19-12)23-6-9(20)8-1-2-10-11(5-8)22-7-21-10/h1-5H,6-7H2
InChIKeyXSONAEVMAVJPLE-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.20
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 134026463) has the molecular formula C14H9F3N2O3S and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID134026463
Molecular FormulaC14H9F3N2O3S
Molecular Weight342.30 g/mol
Exact Mass342.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)12-3-4-18-13(19-12)23-6-9(20)8-1-2-10-11(5-8)22-7-21-10/h1-5H,6-7H2
InChIKeyXSONAEVMAVJPLE-UHFFFAOYSA-N
XLogP3.20
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 134026463) is 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is XSONAEVMAVJPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3S/c15-14(16,17)12-3-4-18-13(19-12)23-6-9(20)8-1-2-10-11(5-8)22-7-21-10/h1-5H,6-7H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 342.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 134026463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).