2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate

C12H18F4O2S2 — CID 89029631

IUPAC2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSCCC(F)F)SCCC(F)F
InChIInChI=1S/C12H18F4O2S2/c1-2-12(17)18-7-9(20-6-4-11(15)16)8-19-5-3-10(13)14/h2,9-11H,1,3-8H2
InChIKeyXALZJUGXPHZDMW-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.86
Rot. Bonds12

About 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate

2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate (PubChem CID 89029631) has the molecular formula C12H18F4O2S2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate.

Molecular Properties

Compound Name2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate
PubChem CID89029631
Molecular FormulaC12H18F4O2S2
Molecular Weight334.40 g/mol
Exact Mass334.07
IUPAC Name2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate
SMILESC=CC(=O)OCC(CSCCC(F)F)SCCC(F)F
InChIInChI=1S/C12H18F4O2S2/c1-2-12(17)18-7-9(20-6-4-11(15)16)8-19-5-3-10(13)14/h2,9-11H,1,3-8H2
InChIKeyXALZJUGXPHZDMW-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((1,1,2-Trifluoro-2-(perfluoropropoxy)ethyl)thio)ethyl acrylate
CID 132245749
2-(Tetrafluoro (trifluoromethyl)-lambda6-sulfanyl)ethyl acrylate
CID 169488853
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylsulfanyl)ethyl prop-2-enoate
CID 14251552
2,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl prop-2-enoate
CID 58177517
[1,4-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)-3-prop-2-enoyloxybutan-2-yl] prop-2-enoate
CID 58177521
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-3-prop-2-enoyloxypropyl]sulfanylpropanoate
CID 58177522
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-[4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl]sulfanyl-2,3-di(prop-2-enoyloxy)butyl]sulfanylpropanoate
CID 58177523
2,3-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propyl prop-2-enoate
CID 58177526
1,3-Bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate
CID 59689367
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)propyl prop-2-enoate
CID 71413787
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethyl prop-2-enoate
CID 71413802
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfanyl)ethyl prop-2-enoate
CID 86074671

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate?
The IUPAC name of 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate (CID 89029631) is 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate.
What is the SMILES notation for 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate?
The canonical SMILES for 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate is C=CC(=O)OCC(CSCCC(F)F)SCCC(F)F.
What is the InChIKey of 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate?
The InChIKey is XALZJUGXPHZDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O2S2/c1-2-12(17)18-7-9(20-6-4-11(15)16)8-19-5-3-10(13)14/h2,9-11H,1,3-8H2.
What are the key properties of 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate?
2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate has a molecular weight of 334.40 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3-difluoropropylsulfanyl)propyl prop-2-enoate is sourced from PubChem (CID 89029631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).