5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane

C14H20F3NO3S — CID 143015651

IUPAC5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane
SMILESC/C=C(\C)SCc1cc(C(=O)O)no1.C=CC.CC(F)(F)F
InChIInChI=1S/C9H11NO3S.C3H6.C2H3F3/c1-3-6(2)14-5-7-4-8(9(11)12)10-13-7;1-3-2;1-2(3,4)5/h3-4H,5H2,1-2H3,(H,11,12);3H,1H2,2H3;1H3/b6-3+;;
InChIKeyHZEMOJRXHJOGOF-RRHCXGJISA-N
MW339.38 g/mol
LogP5.29
Rot. Bonds4

About 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane

5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane (PubChem CID 143015651) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane.

Molecular Properties

Compound Name5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane
PubChem CID143015651
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane
SMILESC/C=C(\C)SCc1cc(C(=O)O)no1.C=CC.CC(F)(F)F
InChIInChI=1S/C9H11NO3S.C3H6.C2H3F3/c1-3-6(2)14-5-7-4-8(9(11)12)10-13-7;1-3-2;1-2(3,4)5/h3-4H,5H2,1-2H3,(H,11,12);3H,1H2,2H3;1H3/b6-3+;;
InChIKeyHZEMOJRXHJOGOF-RRHCXGJISA-N
XLogP5.29
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.38
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane?
The IUPAC name of 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane (CID 143015651) is 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane.
What is the SMILES notation for 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane?
The canonical SMILES for 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane is C/C=C(\C)SCc1cc(C(=O)O)no1.C=CC.CC(F)(F)F.
What is the InChIKey of 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane?
The InChIKey is HZEMOJRXHJOGOF-RRHCXGJISA-N. The full InChI is InChI=1S/C9H11NO3S.C3H6.C2H3F3/c1-3-6(2)14-5-7-4-8(9(11)12)10-13-7;1-3-2;1-2(3,4)5/h3-4H,5H2,1-2H3,(H,11,12);3H,1H2,2H3;1H3/b6-3+;;.
What are the key properties of 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane?
5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane has a molecular weight of 339.38 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-but-2-en-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid;prop-1-ene;1,1,1-trifluoroethane is sourced from PubChem (CID 143015651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).