methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate

C9H8ClF3N2O2S — CID 106768671

IUPACmethyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H8ClF3N2O2S/c1-17-7(16)2-3-18-6-4-5(10)14-8(15-6)9(11,12)13/h4H,2-3H2,1H3
InChIKeyKVLZISYKXQUUBN-UHFFFAOYSA-N
MW300.69 g/mol
LogP2.80
Rot. Bonds4

About methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate

methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 106768671) has the molecular formula C9H8ClF3N2O2S and a molecular weight of 300.69 g/mol. Its IUPAC name is methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID106768671
Molecular FormulaC9H8ClF3N2O2S
Molecular Weight300.69 g/mol
Exact Mass299.99
IUPAC Namemethyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H8ClF3N2O2S/c1-17-7(16)2-3-18-6-4-5(10)14-8(15-6)9(11,12)13/h4H,2-3H2,1H3
InChIKeyKVLZISYKXQUUBN-UHFFFAOYSA-N
XLogP2.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 470479
CID 470479
CID 10563392
CID 10563392
CID 12617581
CID 12617581
CID 1484271
CID 1484271
CID 134986938
CID 134986938
CID 106768606
CID 106768606
CID 106768613
CID 106768613
CID 106768615
CID 106768615
CID 106768616
CID 106768616
CID 106768617
CID 106768617
CID 106768664
CID 106768664
CID 106768667
CID 106768667

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate (CID 106768671) is methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is COC(=O)CCSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is KVLZISYKXQUUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2S/c1-17-7(16)2-3-18-6-4-5(10)14-8(15-6)9(11,12)13/h4H,2-3H2,1H3.
What are the key properties of methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 300.69 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 106768671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).