ethyl 3-(difluoromethylsulfanyl)propanoate

C6H10F2O2S — CID 175669295

IUPACethyl 3-(difluoromethylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(F)F
InChIInChI=1S/C6H10F2O2S/c1-2-10-5(9)3-4-11-6(7)8/h6H,2-4H2,1H3
InChIKeyUNLMXINSSFPNJV-UHFFFAOYSA-N
MW184.21 g/mol
LogP1.90
Rot. Bonds5

About ethyl 3-(difluoromethylsulfanyl)propanoate

ethyl 3-(difluoromethylsulfanyl)propanoate (PubChem CID 175669295) has the molecular formula C6H10F2O2S and a molecular weight of 184.21 g/mol. Its IUPAC name is ethyl 3-(difluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(difluoromethylsulfanyl)propanoate
PubChem CID175669295
Molecular FormulaC6H10F2O2S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Nameethyl 3-(difluoromethylsulfanyl)propanoate
SMILESCCOC(=O)CCSC(F)F
InChIInChI=1S/C6H10F2O2S/c1-2-10-5(9)3-4-11-6(7)8/h6H,2-4H2,1H3
InChIKeyUNLMXINSSFPNJV-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
ethyl 3-[(2S)-2-(hydroxymethyl)butanoyl]sulfanylpropanoate
CID 161497380
ethyl hexanoate;rhodium
CID 87383837

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(difluoromethylsulfanyl)propanoate (CID 175669295) is ethyl 3-(difluoromethylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(difluoromethylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(difluoromethylsulfanyl)propanoate is CCOC(=O)CCSC(F)F.
What is the InChIKey of ethyl 3-(difluoromethylsulfanyl)propanoate?
The InChIKey is UNLMXINSSFPNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O2S/c1-2-10-5(9)3-4-11-6(7)8/h6H,2-4H2,1H3.
What are the key properties of ethyl 3-(difluoromethylsulfanyl)propanoate?
ethyl 3-(difluoromethylsulfanyl)propanoate has a molecular weight of 184.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethylsulfanyl)propanoate is sourced from PubChem (CID 175669295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).