O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate

C7H9F3O2S2 — CID 87529413

IUPACO-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2S2/c1-3-12-6(13)14-5(4(2)11)7(8,9)10/h5H,3H2,1-2H3
InChIKeyNFYZPYIBNNSCQM-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.56
Rot. Bonds3

About O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate

O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate (PubChem CID 87529413) has the molecular formula C7H9F3O2S2 and a molecular weight of 246.27 g/mol. Its IUPAC name is O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate
PubChem CID87529413
Molecular FormulaC7H9F3O2S2
Molecular Weight246.27 g/mol
Exact Mass246.00
IUPAC NameO-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2S2/c1-3-12-6(13)14-5(4(2)11)7(8,9)10/h5H,3H2,1-2H3
InChIKeyNFYZPYIBNNSCQM-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-Acetonyl O-ethyl dithiocarbonate
CID 10976063
Trifluoracetylaceton Xanthogenat
CID 129890711
O-ethyl 3-oxobutan-2-ylsulfanylmethanethioate
CID 11159842
dithiocarbonic acid O-ethyl ester S-(3,3,3-trifluoro-2-oxo-propyl) ester
CID 86604304
O-(2,2,2-trifluoroethyl) propanoylsulfanylmethanethioate
CID 91270552
O-(2,2-dimethylpropyl) (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate
CID 11821819
O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate
CID 10583981
O-ethyl 2-oxobutylsulfanylmethanethioate
CID 58079195
O-ethyl 3-oxobutan-2-ylsulfanyl(113C)methanethioate
CID 10726450
O-methyl 3-oxobutan-2-ylsulfanylmethanethioate
CID 130029120

Frequently Asked Questions

What is the IUPAC name of O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate (CID 87529413) is O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate is CCOC(=S)SC(C(C)=O)C(F)(F)F.
What is the InChIKey of O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate?
The InChIKey is NFYZPYIBNNSCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2S2/c1-3-12-6(13)14-5(4(2)11)7(8,9)10/h5H,3H2,1-2H3.
What are the key properties of O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate?
O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate has a molecular weight of 246.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (1,1,1-trifluoro-3-oxobutan-2-yl)sulfanylmethanethioate is sourced from PubChem (CID 87529413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).