butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate

C12H18F2O5S — CID 88551880

IUPACbutyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)(OCC(F)(F)S)C(=O)OCCCC
InChIInChI=1S/C12H18F2O5S/c1-4-6-7-17-10(16)11(3,19-9(15)5-2)18-8-12(13,14)20/h5,20H,2,4,6-8H2,1,3H3
InChIKeyUQSSYOUQDSQQQA-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.31
Rot. Bonds9

About butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate

butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate (PubChem CID 88551880) has the molecular formula C12H18F2O5S and a molecular weight of 312.33 g/mol. Its IUPAC name is butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Namebutyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate
PubChem CID88551880
Molecular FormulaC12H18F2O5S
Molecular Weight312.33 g/mol
Exact Mass312.08
IUPAC Namebutyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OC(C)(OCC(F)(F)S)C(=O)OCCCC
InChIInChI=1S/C12H18F2O5S/c1-4-6-7-17-10(16)11(3,19-9(15)5-2)18-8-12(13,14)20/h5,20H,2,4,6-8H2,1,3H3
InChIKeyUQSSYOUQDSQQQA-UHFFFAOYSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate with MolForge

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Related Compounds

4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate
CID 20510116
(2,2-difluoro-2-sulfanylethyl) 3-prop-2-enoyloxypropanoate;methanol;1,1,1-trifluoroethane
CID 143975331
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
2-(2-methyl-2-prop-2-enoyloxypropanoyl)oxyethyl 2-methyl-2-prop-2-enoyloxypropanoate
CID 141069270
butyl 2-butoxy-2,2-bis(sulfanyl)acetate
CID 141383867
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate?
The IUPAC name of butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate (CID 88551880) is butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate.
What is the SMILES notation for butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate?
The canonical SMILES for butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate is C=CC(=O)OC(C)(OCC(F)(F)S)C(=O)OCCCC.
What is the InChIKey of butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate?
The InChIKey is UQSSYOUQDSQQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O5S/c1-4-6-7-17-10(16)11(3,19-9(15)5-2)18-8-12(13,14)20/h5,20H,2,4,6-8H2,1,3H3.
What are the key properties of butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate?
butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate has a molecular weight of 312.33 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate is sourced from PubChem (CID 88551880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).