3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid

C7H7F3N2O2S3 — CID 115382628

IUPAC3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid
SMILESCSc1nnc(SCC(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S3/c1-15-5-11-12-6(17-5)16-2-3(4(13)14)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyLQVFUYJCAMNGTQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.62
Rot. Bonds5

About 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid

3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid (PubChem CID 115382628) has the molecular formula C7H7F3N2O2S3 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid
PubChem CID115382628
Molecular FormulaC7H7F3N2O2S3
Molecular Weight304.34 g/mol
Exact Mass303.96
IUPAC Name3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid
SMILESCSc1nnc(SCC(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C7H7F3N2O2S3/c1-15-5-11-12-6(17-5)16-2-3(4(13)14)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyLQVFUYJCAMNGTQ-UHFFFAOYSA-N
XLogP2.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid (CID 115382628) is 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid is CSc1nnc(SCC(C(=O)O)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid?
The InChIKey is LQVFUYJCAMNGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S3/c1-15-5-11-12-6(17-5)16-2-3(4(13)14)7(8,9)10/h3H,2H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 115382628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).