butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C10H14F3N3O2S2 — CID 48914915

IUPACbutyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C10H14F3N3O2S2/c1-2-3-4-18-7(17)5-19-9-16-15-8(20-9)14-6-10(11,12)13/h2-6H2,1H3,(H,14,15)
InChIKeyCJSRPISBBMQLJG-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.95
Rot. Bonds8

About butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 48914915) has the molecular formula C10H14F3N3O2S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID48914915
Molecular FormulaC10H14F3N3O2S2
Molecular Weight329.37 g/mol
Exact Mass329.05
IUPAC Namebutyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C10H14F3N3O2S2/c1-2-3-4-18-7(17)5-19-9-16-15-8(20-9)14-6-10(11,12)13/h2-6H2,1H3,(H,14,15)
InChIKeyCJSRPISBBMQLJG-UHFFFAOYSA-N
XLogP2.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 48914915) is butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCCCOC(=O)CSc1nnc(NCC(F)(F)F)s1.
What is the InChIKey of butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CJSRPISBBMQLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S2/c1-2-3-4-18-7(17)5-19-9-16-15-8(20-9)14-6-10(11,12)13/h2-6H2,1H3,(H,14,15).
What are the key properties of butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 329.37 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 48914915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).