1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one

C10H13BrO2S — CID 103453721

IUPAC1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1sccc1Br
InChIInChI=1S/C10H13BrO2S/c1-2-3-8(12)9(13)6-10-7(11)4-5-14-10/h4-5,8,12H,2-3,6H2,1H3
InChIKeyBYBYJOCRJPHGKO-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.78
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one

1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one (PubChem CID 103453721) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one
PubChem CID103453721
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1sccc1Br
InChIInChI=1S/C10H13BrO2S/c1-2-3-8(12)9(13)6-10-7(11)4-5-14-10/h4-5,8,12H,2-3,6H2,1H3
InChIKeyBYBYJOCRJPHGKO-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
1-(3-bromothiophen-2-yl)heptan-2-ol
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2-[(3-bromothiophen-2-yl)methyl]-N-ethylpentan-1-amine
CID 62529321
1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
CID 103453115
1-(2-bromothiophen-3-yl)-2-(3-bromothiophen-2-yl)ethanone
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1-(3-bromothiophen-2-yl)-2-propylpentan-1-ol
CID 82987065
1-(3-bromothiophen-2-yl)pentane-1,2-diol
CID 103454860
5-(3-bromothiophen-2-yl)pentan-2-ol
CID 64516501
ethyl 2-(3-bromothiophen-2-yl)pentanoate
CID 83043654
2-(3-bromothiophen-2-yl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105092769
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-hydroxyhexan-2-one
CID 103453966
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one (CID 103453721) is 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one is CCCC(O)C(=O)Cc1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one?
The InChIKey is BYBYJOCRJPHGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-2-3-8(12)9(13)6-10-7(11)4-5-14-10/h4-5,8,12H,2-3,6H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one?
1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one has a molecular weight of 277.18 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-hydroxyhexan-2-one is sourced from PubChem (CID 103453721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).