4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene

C15H19FO2S — CID 135140881

IUPAC4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene
SMILESC=CC(=C)OC1CC(Oc2csc(C(C)(C)F)c2)C1
InChIInChI=1S/C15H19FO2S/c1-5-10(2)17-11-6-12(7-11)18-13-8-14(19-9-13)15(3,4)16/h5,8-9,11-12H,1-2,6-7H2,3-4H3
InChIKeyFURPROHGBGRVKB-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.58
Rot. Bonds6

About 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene

4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene (PubChem CID 135140881) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene.

Molecular Properties

Compound Name4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene
PubChem CID135140881
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene
SMILESC=CC(=C)OC1CC(Oc2csc(C(C)(C)F)c2)C1
InChIInChI=1S/C15H19FO2S/c1-5-10(2)17-11-6-12(7-11)18-13-8-14(19-9-13)15(3,4)16/h5,8-9,11-12H,1-2,6-7H2,3-4H3
InChIKeyFURPROHGBGRVKB-UHFFFAOYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene?
The IUPAC name of 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene (CID 135140881) is 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene.
What is the SMILES notation for 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene?
The canonical SMILES for 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene is C=CC(=C)OC1CC(Oc2csc(C(C)(C)F)c2)C1.
What is the InChIKey of 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene?
The InChIKey is FURPROHGBGRVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-5-10(2)17-11-6-12(7-11)18-13-8-14(19-9-13)15(3,4)16/h5,8-9,11-12H,1-2,6-7H2,3-4H3.
What are the key properties of 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene?
4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene has a molecular weight of 282.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-buta-1,3-dien-2-yloxycyclobutyl)oxy-2-(2-fluoropropan-2-yl)thiophene is sourced from PubChem (CID 135140881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).