4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine

C7H10F3N3S3 — CID 115382827

IUPAC4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
SMILESCSc1nnc(SC(C(C)N)C(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S3/c1-3(11)4(7(8,9)10)15-6-13-12-5(14-2)16-6/h3-4H,11H2,1-2H3
InChIKeyVLZYINQHLSIXAF-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.63
Rot. Bonds4

About 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine

4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine (PubChem CID 115382827) has the molecular formula C7H10F3N3S3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
PubChem CID115382827
Molecular FormulaC7H10F3N3S3
Molecular Weight289.37 g/mol
Exact Mass289.00
IUPAC Name4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
SMILESCSc1nnc(SC(C(C)N)C(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S3/c1-3(11)4(7(8,9)10)15-6-13-12-5(14-2)16-6/h3-4H,11H2,1-2H3
InChIKeyVLZYINQHLSIXAF-UHFFFAOYSA-N
XLogP2.63
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine (CID 115382827) is 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine is CSc1nnc(SC(C(C)N)C(F)(F)F)s1.
What is the InChIKey of 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
The InChIKey is VLZYINQHLSIXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S3/c1-3(11)4(7(8,9)10)15-6-13-12-5(14-2)16-6/h3-4H,11H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine has a molecular weight of 289.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine is sourced from PubChem (CID 115382827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).