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

C7H10F3N3S3 — CID 115383245

IUPAC4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCSc1nnc(SC(CCN)C(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S3/c1-14-5-12-13-6(16-5)15-4(2-3-11)7(8,9)10/h4H,2-3,11H2,1H3
InChIKeyOLAYPMKCYLBVJV-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.63
Rot. Bonds5

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

4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (PubChem CID 115383245) 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-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
PubChem CID115383245
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-1-amine
SMILESCSc1nnc(SC(CCN)C(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S3/c1-14-5-12-13-6(16-5)15-4(2-3-11)7(8,9)10/h4H,2-3,11H2,1H3
InChIKeyOLAYPMKCYLBVJV-UHFFFAOYSA-N
XLogP2.63
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (CID 115383245) is 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is CSc1nnc(SC(CCN)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-1-amine?
The InChIKey is OLAYPMKCYLBVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S3/c1-14-5-12-13-6(16-5)15-4(2-3-11)7(8,9)10/h4H,2-3,11H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
4,4,4-trifluoro-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine has a molecular weight of 289.37 g/mol, XLogP of 2.63, 5 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-1-amine is sourced from PubChem (CID 115383245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).