but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate

C8H9F3O2S — CID 102158034

IUPACbut-2-ynyl 3-(trifluoromethylsulfanyl)propanoate
SMILESCC#CCOC(=O)CCSC(F)(F)F
InChIInChI=1S/C8H9F3O2S/c1-2-3-5-13-7(12)4-6-14-8(9,10)11/h4-6H2,1H3
InChIKeyTYZCGJYYIHURBV-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.20
Rot. Bonds4

About but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate

but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate (PubChem CID 102158034) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Namebut-2-ynyl 3-(trifluoromethylsulfanyl)propanoate
PubChem CID102158034
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Namebut-2-ynyl 3-(trifluoromethylsulfanyl)propanoate
SMILESCC#CCOC(=O)CCSC(F)(F)F
InChIInChI=1S/C8H9F3O2S/c1-2-3-5-13-7(12)4-6-14-8(9,10)11/h4-6H2,1H3
InChIKeyTYZCGJYYIHURBV-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(trifluoromethylthio)propionate
CID 10584238
Ethyl 3-(2,2,2-trifluoroacetyl)sulfanylpropanoate
CID 10847034
3-(Methylthio)propyl 2,2,2-trifluoroacetate
CID 23019448
5-(Trifluoromethylsulfanyl)pentyl acetate
CID 118612419
Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
Acetic acid 4-difluoromethylsulfanyl-butyl ester
CID 10262134
(3,3,3-Trifluoro-1-propylsulfanylpropyl) acetate
CID 10799463
Ethyl 4-methylsulfanyl-2-(trifluoromethylsulfanyl)butanoate
CID 132505523
Ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 13250827
Methyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
CID 18434558
Ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
CID 18434734

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate (CID 102158034) is but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate is CC#CCOC(=O)CCSC(F)(F)F.
What is the InChIKey of but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate?
The InChIKey is TYZCGJYYIHURBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c1-2-3-5-13-7(12)4-6-14-8(9,10)11/h4-6H2,1H3.
What are the key properties of but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate?
but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 226.22 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 3-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 102158034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).