2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

C11H8F3NO3S — CID 80996507

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSc1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)6(9(16)17)5-19-10-15-7-3-1-2-4-8(7)18-10/h1-4,6H,5H2,(H,16,17)
InChIKeyYEEACKHGITZAMP-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.18
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 80996507) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
PubChem CID80996507
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CSc1nc2ccccc2o1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)6(9(16)17)5-19-10-15-7-3-1-2-4-8(7)18-10/h1-4,6H,5H2,(H,16,17)
InChIKeyYEEACKHGITZAMP-UHFFFAOYSA-N
XLogP3.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2,2-diethylbutanedioic acid
CID 70495241
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371399
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
CID 23928188
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethoxybutanoic acid
CID 63098237
3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
CID 80997161

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid (CID 80996507) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is O=C(O)C(CSc1nc2ccccc2o1)C(F)(F)F.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is YEEACKHGITZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c12-11(13,14)6(9(16)17)5-19-10-15-7-3-1-2-4-8(7)18-10/h1-4,6H,5H2,(H,16,17).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 291.25 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).