[(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

C11H11F3OS — CID 10658256

IUPAC[(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILES[2H]/C(Sc1ccccc1)=C(\OCC)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c1-2-15-10(11(12,13)14)8-16-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+/i8D
InChIKeyJOKOZGSCTLVWLX-YMYPKZJMSA-N
MW249.28 g/mol
LogP4.22
Rot. Bonds4

About [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

[(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (PubChem CID 10658256) has the molecular formula C11H11F3OS and a molecular weight of 249.28 g/mol. Its IUPAC name is [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
PubChem CID10658256
Molecular FormulaC11H11F3OS
Molecular Weight249.28 g/mol
Exact Mass249.05
IUPAC Name[(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILES[2H]/C(Sc1ccccc1)=C(\OCC)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c1-2-15-10(11(12,13)14)8-16-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+/i8D
InChIKeyJOKOZGSCTLVWLX-YMYPKZJMSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
[(E)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10683046
ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 67544354
[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
CID 171377893
[(Z)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]benzene
CID 15651904
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
(3E,6E)-3-ethoxy-2,2,8,8-tetramethyl-7-phenylsulfanylnona-3,6-dien-5-one
CID 10712627
(4Z)-5-ethoxy-6,6,6-trifluorohexa-1,4-diene
CID 88746907
[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 11087266
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040

Frequently Asked Questions

What is the IUPAC name of [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (CID 10658256) is [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is [2H]/C(Sc1ccccc1)=C(\OCC)C(F)(F)F.
What is the InChIKey of [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The InChIKey is JOKOZGSCTLVWLX-YMYPKZJMSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-2-15-10(11(12,13)14)8-16-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+/i8D.
What are the key properties of [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
[(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene has a molecular weight of 249.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-deuterio-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 10658256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).