2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C9H10F3NO3S — CID 106920940

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nc(SCC(C(=O)O)C(F)(F)F)oc1C
InChIInChI=1S/C9H10F3NO3S/c1-4-5(2)16-8(13-4)17-3-6(7(14)15)9(10,11)12/h6H,3H2,1-2H3,(H,14,15)
InChIKeyJCEMHIRYSJOFIR-UHFFFAOYSA-N
MW269.24 g/mol
LogP2.65
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 106920940) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID106920940
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nc(SCC(C(=O)O)C(F)(F)F)oc1C
InChIInChI=1S/C9H10F3NO3S/c1-4-5(2)16-8(13-4)17-3-6(7(14)15)9(10,11)12/h6H,3H2,1-2H3,(H,14,15)
InChIKeyJCEMHIRYSJOFIR-UHFFFAOYSA-N
XLogP2.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 106920940) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is Cc1nc(SCC(C(=O)O)C(F)(F)F)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is JCEMHIRYSJOFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c1-4-5(2)16-8(13-4)17-3-6(7(14)15)9(10,11)12/h6H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 269.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 106920940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).