1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one

C13H19BrOS — CID 115784113

IUPAC1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cscc1Br)CC(C)(C)C
InChIInChI=1S/C13H19BrOS/c1-9(6-13(2,3)4)5-12(15)10-7-16-8-11(10)14/h7-9H,5-6H2,1-4H3
InChIKeyIOKOVCLQFJRZGM-UHFFFAOYSA-N
MW303.26 g/mol
LogP5.16
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one

1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 115784113) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
PubChem CID115784113
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cscc1Br)CC(C)(C)C
InChIInChI=1S/C13H19BrOS/c1-9(6-13(2,3)4)5-12(15)10-7-16-8-11(10)14/h7-9H,5-6H2,1-4H3
InChIKeyIOKOVCLQFJRZGM-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.26
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one (CID 115784113) is 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)c1cscc1Br)CC(C)(C)C.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is IOKOVCLQFJRZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-9(6-13(2,3)4)5-12(15)10-7-16-8-11(10)14/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one?
1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 303.26 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115784113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).