S-ethyl 3,3,3-trifluoropropanethioate

C5H7F3OS — CID 19101953

IUPACS-ethyl 3,3,3-trifluoropropanethioate
SMILESCCSC(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3OS/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKeyRBOMEASAZDWLFV-UHFFFAOYSA-N
MW172.17 g/mol
LogP2.22
Rot. Bonds2

About S-ethyl 3,3,3-trifluoropropanethioate

S-ethyl 3,3,3-trifluoropropanethioate (PubChem CID 19101953) has the molecular formula C5H7F3OS and a molecular weight of 172.17 g/mol. Its IUPAC name is S-ethyl 3,3,3-trifluoropropanethioate.

Molecular Properties

Compound NameS-ethyl 3,3,3-trifluoropropanethioate
PubChem CID19101953
Molecular FormulaC5H7F3OS
Molecular Weight172.17 g/mol
Exact Mass172.02
IUPAC NameS-ethyl 3,3,3-trifluoropropanethioate
SMILESCCSC(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3OS/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKeyRBOMEASAZDWLFV-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3,3,3-trifluoropropanethioate?
The IUPAC name of S-ethyl 3,3,3-trifluoropropanethioate (CID 19101953) is S-ethyl 3,3,3-trifluoropropanethioate.
What is the SMILES notation for S-ethyl 3,3,3-trifluoropropanethioate?
The canonical SMILES for S-ethyl 3,3,3-trifluoropropanethioate is CCSC(=O)CC(F)(F)F.
What is the InChIKey of S-ethyl 3,3,3-trifluoropropanethioate?
The InChIKey is RBOMEASAZDWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3OS/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3.
What are the key properties of S-ethyl 3,3,3-trifluoropropanethioate?
S-ethyl 3,3,3-trifluoropropanethioate has a molecular weight of 172.17 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3,3,3-trifluoropropanethioate is sourced from PubChem (CID 19101953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).