(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate

C15H23F3O4S2 — CID 142872871

IUPAC(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate
SMILESCCCC(=O)OC(CC(CCC(C)=O)SC(=S)OCC)C(F)(F)F
InChIInChI=1S/C15H23F3O4S2/c1-4-6-13(20)22-12(15(16,17)18)9-11(8-7-10(3)19)24-14(23)21-5-2/h11-12H,4-9H2,1-3H3
InChIKeyIFEVQBIJRYWQPT-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.44
Rot. Bonds10

About (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate

(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate (PubChem CID 142872871) has the molecular formula C15H23F3O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate.

Molecular Properties

Compound Name(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate
PubChem CID142872871
Molecular FormulaC15H23F3O4S2
Molecular Weight388.47 g/mol
Exact Mass388.10
IUPAC Name(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate
SMILESCCCC(=O)OC(CC(CCC(C)=O)SC(=S)OCC)C(F)(F)F
InChIInChI=1S/C15H23F3O4S2/c1-4-6-13(20)22-12(15(16,17)18)9-11(8-7-10(3)19)24-14(23)21-5-2/h11-12H,4-9H2,1-3H3
InChIKeyIFEVQBIJRYWQPT-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate?
The IUPAC name of (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate (CID 142872871) is (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate.
What is the SMILES notation for (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate?
The canonical SMILES for (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate is CCCC(=O)OC(CC(CCC(C)=O)SC(=S)OCC)C(F)(F)F.
What is the InChIKey of (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate?
The InChIKey is IFEVQBIJRYWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4S2/c1-4-6-13(20)22-12(15(16,17)18)9-11(8-7-10(3)19)24-14(23)21-5-2/h11-12H,4-9H2,1-3H3.
What are the key properties of (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate?
(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate has a molecular weight of 388.47 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate is sourced from PubChem (CID 142872871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).