2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone

C11H13BrO2S — CID 116706997

IUPAC2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
SMILESCOC1(C(=O)Cc2cc(Br)cs2)CCC1
InChIInChI=1S/C11H13BrO2S/c1-14-11(3-2-4-11)10(13)6-9-5-8(12)7-15-9/h5,7H,2-4,6H2,1H3
InChIKeyLBXHGAAZSNQHIH-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.19
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone

2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone (PubChem CID 116706997) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
PubChem CID116706997
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
SMILESCOC1(C(=O)Cc2cc(Br)cs2)CCC1
InChIInChI=1S/C11H13BrO2S/c1-14-11(3-2-4-11)10(13)6-9-5-8(12)7-15-9/h5,7H,2-4,6H2,1H3
InChIKeyLBXHGAAZSNQHIH-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone (CID 116706997) is 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone is COC1(C(=O)Cc2cc(Br)cs2)CCC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone?
The InChIKey is LBXHGAAZSNQHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-14-11(3-2-4-11)10(13)6-9-5-8(12)7-15-9/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone?
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone has a molecular weight of 289.19 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 116706997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).