(2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate

C6H8F2O2S — CID 146374422

IUPAC(2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)SC
InChIInChI=1S/C6H8F2O2S/c1-3-5(9)10-4-6(7,8)11-2/h3H,1,4H2,2H3
InChIKeyAATPKOQQYVJTTF-UHFFFAOYSA-N
MW182.19 g/mol
LogP1.67
Rot. Bonds4

About (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate

(2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate (PubChem CID 146374422) has the molecular formula C6H8F2O2S and a molecular weight of 182.19 g/mol. Its IUPAC name is (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate
PubChem CID146374422
Molecular FormulaC6H8F2O2S
Molecular Weight182.19 g/mol
Exact Mass182.02
IUPAC Name(2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)SC
InChIInChI=1S/C6H8F2O2S/c1-3-5(9)10-4-6(7,8)11-2/h3H,1,4H2,2H3
InChIKeyAATPKOQQYVJTTF-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate?
The IUPAC name of (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate (CID 146374422) is (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate.
What is the SMILES notation for (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate?
The canonical SMILES for (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate is C=CC(=O)OCC(F)(F)SC.
What is the InChIKey of (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate?
The InChIKey is AATPKOQQYVJTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2S/c1-3-5(9)10-4-6(7,8)11-2/h3H,1,4H2,2H3.
What are the key properties of (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate?
(2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate has a molecular weight of 182.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-methylsulfanylethyl) prop-2-enoate is sourced from PubChem (CID 146374422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).