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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Related Compounds

2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 134026450
1,3-benzodioxol-5-yl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 36723255
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
N,N-dicyclohexyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55521467
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46519093
1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
CID 51113568
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40671169
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
N-(3,5-dimethylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026438
1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 51280422
1-(1,3-benzodioxol-5-yl)-2-[6-[(4-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylethanone
CID 20938752

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).