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

C13H19F3O4S2 — CID 59790403

IUPAC(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate
SMILESCCOC(=S)SC(CCC(C)=O)CC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C13H19F3O4S2/c1-4-19-12(21)22-10(6-5-8(2)17)7-11(13(14,15)16)20-9(3)18/h10-11H,4-7H2,1-3H3
InChIKeyNSYRYNONHIXVDL-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.66
Rot. Bonds8

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

(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate (PubChem CID 59790403) has the molecular formula C13H19F3O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate.

Molecular Properties

Compound Name(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate
PubChem CID59790403
Molecular FormulaC13H19F3O4S2
Molecular Weight360.42 g/mol
Exact Mass360.07
IUPAC Name(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate
SMILESCCOC(=S)SC(CCC(C)=O)CC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C13H19F3O4S2/c1-4-19-12(21)22-10(6-5-8(2)17)7-11(13(14,15)16)20-9(3)18/h10-11H,4-7H2,1-3H3
InChIKeyNSYRYNONHIXVDL-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.66
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) acetate?
The IUPAC name of (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate (CID 59790403) is (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate.
What is the SMILES notation for (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate?
The canonical SMILES for (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate is CCOC(=S)SC(CCC(C)=O)CC(OC(C)=O)C(F)(F)F.
What is the InChIKey of (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate?
The InChIKey is NSYRYNONHIXVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4S2/c1-4-19-12(21)22-10(6-5-8(2)17)7-11(13(14,15)16)20-9(3)18/h10-11H,4-7H2,1-3H3.
What are the key properties of (4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate?
(4-ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate has a molecular weight of 360.42 g/mol, XLogP of 3.66, 8 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) acetate is sourced from PubChem (CID 59790403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).