3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride

C12H8ClF3N2O2S — CID 7017708

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride
SMILESO=C(Cl)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N2O2S/c13-10(19)3-5-21-11-17-7(8-2-1-4-20-8)6-9(18-11)12(14,15)16/h1-2,4,6H,3,5H2
InChIKeyDSOBKGBFIFBGBR-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.00
Rot. Bonds5

About 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride (PubChem CID 7017708) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride
PubChem CID7017708
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride
SMILESO=C(Cl)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N2O2S/c13-10(19)3-5-21-11-17-7(8-2-1-4-20-8)6-9(18-11)12(14,15)16/h1-2,4,6H,3,5H2
InChIKeyDSOBKGBFIFBGBR-UHFFFAOYSA-N
XLogP4.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride (CID 7017708) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride is O=C(Cl)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride?
The InChIKey is DSOBKGBFIFBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c13-10(19)3-5-21-11-17-7(8-2-1-4-20-8)6-9(18-11)12(14,15)16/h1-2,4,6H,3,5H2.
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride has a molecular weight of 336.72 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride is sourced from PubChem (CID 7017708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).