O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate

C6H7F3O2S2 — CID 86604304

IUPACO-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2S2/c1-2-11-5(12)13-3-4(10)6(7,8)9/h2-3H2,1H3
InChIKeyPHHPQRXKSFFXFO-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.17
Rot. Bonds3

About O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate

O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate (PubChem CID 86604304) has the molecular formula C6H7F3O2S2 and a molecular weight of 232.25 g/mol. Its IUPAC name is O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate
PubChem CID86604304
Molecular FormulaC6H7F3O2S2
Molecular Weight232.25 g/mol
Exact Mass231.98
IUPAC NameO-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2S2/c1-2-11-5(12)13-3-4(10)6(7,8)9/h2-3H2,1H3
InChIKeyPHHPQRXKSFFXFO-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate (CID 86604304) is O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate is CCOC(=S)SCC(=O)C(F)(F)F.
What is the InChIKey of O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
The InChIKey is PHHPQRXKSFFXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S2/c1-2-11-5(12)13-3-4(10)6(7,8)9/h2-3H2,1H3.
What are the key properties of O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate?
O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate has a molecular weight of 232.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3,3,3-trifluoro-2-oxopropyl)sulfanylmethanethioate is sourced from PubChem (CID 86604304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).