ethylsulfanyl 2,2,2-trifluoroacetate

C4H5F3O2S — CID 14978961

IUPACethylsulfanyl 2,2,2-trifluoroacetate
SMILESCCSOC(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c1-2-10-9-3(8)4(5,6)7/h2H2,1H3
InChIKeyMVGRTCDSYVNWQZ-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.76
Rot. Bonds2

About ethylsulfanyl 2,2,2-trifluoroacetate

ethylsulfanyl 2,2,2-trifluoroacetate (PubChem CID 14978961) has the molecular formula C4H5F3O2S and a molecular weight of 174.14 g/mol. Its IUPAC name is ethylsulfanyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameethylsulfanyl 2,2,2-trifluoroacetate
PubChem CID14978961
Molecular FormulaC4H5F3O2S
Molecular Weight174.14 g/mol
Exact Mass174.00
IUPAC Nameethylsulfanyl 2,2,2-trifluoroacetate
SMILESCCSOC(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c1-2-10-9-3(8)4(5,6)7/h2H2,1H3
InChIKeyMVGRTCDSYVNWQZ-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethylsulfanyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
potassium ethylsulfanyl carbonate
CID 23686326
(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate
CID 91452676
triethylsilyl 2,2,2-trifluoroacetate
CID 11831178
ethylsulfanyl N-carbamoylcarbamate
CID 87478497
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
trifluoromethoxysulfanylethane
CID 19353568
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
S-ethyl 3,3,3-trifluoropropanethioate
CID 19101953
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
aminomethyl 2,2,2-trifluoroacetate
CID 59001854

Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl 2,2,2-trifluoroacetate?
The IUPAC name of ethylsulfanyl 2,2,2-trifluoroacetate (CID 14978961) is ethylsulfanyl 2,2,2-trifluoroacetate.
What is the SMILES notation for ethylsulfanyl 2,2,2-trifluoroacetate?
The canonical SMILES for ethylsulfanyl 2,2,2-trifluoroacetate is CCSOC(=O)C(F)(F)F.
What is the InChIKey of ethylsulfanyl 2,2,2-trifluoroacetate?
The InChIKey is MVGRTCDSYVNWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2S/c1-2-10-9-3(8)4(5,6)7/h2H2,1H3.
What are the key properties of ethylsulfanyl 2,2,2-trifluoroacetate?
ethylsulfanyl 2,2,2-trifluoroacetate has a molecular weight of 174.14 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14978961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).