ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate

C9H15FO3S — CID 106493599

IUPACethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate
SMILESCCOC(=O)C(F)SCC1CCCO1
InChIInChI=1S/C9H15FO3S/c1-2-12-9(11)8(10)14-6-7-4-3-5-13-7/h7-8H,2-6H2,1H3
InChIKeyPHBWQMJNYKIBPQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate

ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate (PubChem CID 106493599) has the molecular formula C9H15FO3S and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate
PubChem CID106493599
Molecular FormulaC9H15FO3S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Nameethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate
SMILESCCOC(=O)C(F)SCC1CCCO1
InChIInChI=1S/C9H15FO3S/c1-2-12-9(11)8(10)14-6-7-4-3-5-13-7/h7-8H,2-6H2,1H3
InChIKeyPHBWQMJNYKIBPQ-UHFFFAOYSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate (CID 106493599) is ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate is CCOC(=O)C(F)SCC1CCCO1.
What is the InChIKey of ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate?
The InChIKey is PHBWQMJNYKIBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3S/c1-2-12-9(11)8(10)14-6-7-4-3-5-13-7/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate?
ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate has a molecular weight of 222.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 106493599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).