3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate

C13H14F6O4S2 — CID 140901812

IUPAC3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate
SMILESO=C(/C=C\SCC(F)(F)F)OCCCOC(=O)/C=C\SCC(F)(F)F
InChIInChI=1S/C13H14F6O4S2/c14-12(15,16)8-24-6-2-10(20)22-4-1-5-23-11(21)3-7-25-9-13(17,18)19/h2-3,6-7H,1,4-5,8-9H2/b6-2-,7-3-
InChIKeyZDWVLQAIKKZDIQ-PORYWJCVSA-N
MW412.37 g/mol
LogP4.08
Rot. Bonds10

About 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate

3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate (PubChem CID 140901812) has the molecular formula C13H14F6O4S2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Name3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate
PubChem CID140901812
Molecular FormulaC13H14F6O4S2
Molecular Weight412.37 g/mol
Exact Mass412.02
IUPAC Name3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate
SMILESO=C(/C=C\SCC(F)(F)F)OCCCOC(=O)/C=C\SCC(F)(F)F
InChIInChI=1S/C13H14F6O4S2/c14-12(15,16)8-24-6-2-10(20)22-4-1-5-23-11(21)3-7-25-9-13(17,18)19/h2-3,6-7H,1,4-5,8-9H2/b6-2-,7-3-
InChIKeyZDWVLQAIKKZDIQ-PORYWJCVSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 89029631
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CID 140901806
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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate?
The IUPAC name of 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate (CID 140901812) is 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate.
What is the SMILES notation for 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate?
The canonical SMILES for 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate is O=C(/C=C\SCC(F)(F)F)OCCCOC(=O)/C=C\SCC(F)(F)F.
What is the InChIKey of 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate?
The InChIKey is ZDWVLQAIKKZDIQ-PORYWJCVSA-N. The full InChI is InChI=1S/C13H14F6O4S2/c14-12(15,16)8-24-6-2-10(20)22-4-1-5-23-11(21)3-7-25-9-13(17,18)19/h2-3,6-7H,1,4-5,8-9H2/b6-2-,7-3-.
What are the key properties of 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate?
3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate has a molecular weight of 412.37 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoyl]oxypropyl (Z)-3-(2,2,2-trifluoroethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 140901812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).