1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one

C16H25BrOS — CID 90296598

IUPAC1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one
SMILESCCCc1sc(C(=O)C(C)(C)C)c(Br)c1C(C)CC
InChIInChI=1S/C16H25BrOS/c1-7-9-11-12(10(3)8-2)13(17)14(19-11)15(18)16(4,5)6/h10H,7-9H2,1-6H3
InChIKeyXYAIMJFXCFQWFF-UHFFFAOYSA-N
MW345.35 g/mol
LogP6.21
Rot. Bonds5

About 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one

1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 90296598) has the molecular formula C16H25BrOS and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one
PubChem CID90296598
Molecular FormulaC16H25BrOS
Molecular Weight345.35 g/mol
Exact Mass344.08
IUPAC Name1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one
SMILESCCCc1sc(C(=O)C(C)(C)C)c(Br)c1C(C)CC
InChIInChI=1S/C16H25BrOS/c1-7-9-11-12(10(3)8-2)13(17)14(19-11)15(18)16(4,5)6/h10H,7-9H2,1-6H3
InChIKeyXYAIMJFXCFQWFF-UHFFFAOYSA-N
XLogP6.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.35
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one (CID 90296598) is 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one is CCCc1sc(C(=O)C(C)(C)C)c(Br)c1C(C)CC.
What is the InChIKey of 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is XYAIMJFXCFQWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrOS/c1-7-9-11-12(10(3)8-2)13(17)14(19-11)15(18)16(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one?
1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 345.35 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-butan-2-yl-5-propylthiophen-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90296598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).