2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene

C8H13F3OS — CID 118034415

IUPAC2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene
SMILESC=C(CCSCCC(F)(F)F)OC
InChIInChI=1S/C8H13F3OS/c1-7(12-2)3-5-13-6-4-8(9,10)11/h1,3-6H2,2H3
InChIKeyWFXZPRVYWZAUMC-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.22
Rot. Bonds6

About 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene

2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene (PubChem CID 118034415) has the molecular formula C8H13F3OS and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene.

Molecular Properties

Compound Name2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene
PubChem CID118034415
Molecular FormulaC8H13F3OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC Name2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene
SMILESC=C(CCSCCC(F)(F)F)OC
InChIInChI=1S/C8H13F3OS/c1-7(12-2)3-5-13-6-4-8(9,10)11/h1,3-6H2,2H3
InChIKeyWFXZPRVYWZAUMC-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene?
The IUPAC name of 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene (CID 118034415) is 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene.
What is the SMILES notation for 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene?
The canonical SMILES for 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene is C=C(CCSCCC(F)(F)F)OC.
What is the InChIKey of 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene?
The InChIKey is WFXZPRVYWZAUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS/c1-7(12-2)3-5-13-6-4-8(9,10)11/h1,3-6H2,2H3.
What are the key properties of 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene?
2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene has a molecular weight of 214.25 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3,3,3-trifluoropropylsulfanyl)but-1-ene is sourced from PubChem (CID 118034415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).