2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid

C5H4F2N2O2S3 — CID 115382635

IUPAC2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESCSc1nnc(SC(F)(F)C(=O)O)s1
InChIInChI=1S/C5H4F2N2O2S3/c1-12-3-8-9-4(13-3)14-5(6,7)2(10)11/h1H3,(H,10,11)
InChIKeyPGDHMYKVHTYENO-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.03
Rot. Bonds4

About 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid

2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (PubChem CID 115382635) has the molecular formula C5H4F2N2O2S3 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
PubChem CID115382635
Molecular FormulaC5H4F2N2O2S3
Molecular Weight258.30 g/mol
Exact Mass257.94
IUPAC Name2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESCSc1nnc(SC(F)(F)C(=O)O)s1
InChIInChI=1S/C5H4F2N2O2S3/c1-12-3-8-9-4(13-3)14-5(6,7)2(10)11/h1H3,(H,10,11)
InChIKeyPGDHMYKVHTYENO-UHFFFAOYSA-N
XLogP2.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-Difluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetic acid
CID 81217359
2-Fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 115382626
2-[(5-Methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 20646233

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (CID 115382635) is 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is CSc1nnc(SC(F)(F)C(=O)O)s1.
What is the InChIKey of 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is PGDHMYKVHTYENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2S3/c1-12-3-8-9-4(13-3)14-5(6,7)2(10)11/h1H3,(H,10,11).
What are the key properties of 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 258.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115382635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).