3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one

C10H13BrO2S — CID 103344007

IUPAC3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(Br)s1
InChIInChI=1S/C10H13BrO2S/c1-7(13)8(4-5-12)6-9-2-3-10(11)14-9/h2-3,8,12H,4-6H2,1H3
InChIKeyAOGCNMRRCDVGRZ-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.64
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one

3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one (PubChem CID 103344007) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one
PubChem CID103344007
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(Br)s1
InChIInChI=1S/C10H13BrO2S/c1-7(13)8(4-5-12)6-9-2-3-10(11)14-9/h2-3,8,12H,4-6H2,1H3
InChIKeyAOGCNMRRCDVGRZ-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
2-[(5-bromothiophen-2-yl)methyl]-N-methyloctanamide
CID 67148163
3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343950
2-amino-3-(5-bromothiophen-2-yl)-N',N'-dimethylpropanehydrazide
CID 116849920
1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
CID 114967313
1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
CID 83934989
2-bromo-5-(3-chloro-2-methylpropyl)thiophene
CID 66036533
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
1-(5-bromothiophen-2-yl)-4-methylsulfanylbutan-2-ol
CID 65149397
1-(5-bromothiophen-2-yl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927721
4-(5-bromothiophen-2-yl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)butanamide
CID 106353383
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one (CID 103344007) is 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one is CC(=O)C(CCO)Cc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one?
The InChIKey is AOGCNMRRCDVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-7(13)8(4-5-12)6-9-2-3-10(11)14-9/h2-3,8,12H,4-6H2,1H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one?
3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one has a molecular weight of 277.18 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one is sourced from PubChem (CID 103344007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).