1-(4-bromothiophen-3-yl)-4-methylpentan-1-one

C10H13BrOS — CID 79596702

IUPAC1-(4-bromothiophen-3-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1cscc1Br
InChIInChI=1S/C10H13BrOS/c1-7(2)3-4-10(12)8-5-13-6-9(8)11/h5-7H,3-4H2,1-2H3
InChIKeyHBWYJMLWMLBUEE-UHFFFAOYSA-N
MW261.18 g/mol
LogP4.13
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one

1-(4-bromothiophen-3-yl)-4-methylpentan-1-one (PubChem CID 79596702) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4-methylpentan-1-one
PubChem CID79596702
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name1-(4-bromothiophen-3-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1cscc1Br
InChIInChI=1S/C10H13BrOS/c1-7(2)3-4-10(12)8-5-13-6-9(8)11/h5-7H,3-4H2,1-2H3
InChIKeyHBWYJMLWMLBUEE-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116571770
6-amino-1-(4-bromothiophen-3-yl)-4-methylhexan-1-one
CID 116581718
5-amino-1-(4-bromothiophen-3-yl)hexan-1-one
CID 116610226
4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one
CID 116578005
1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one
CID 116558286
4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one
CID 116578526
1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one
CID 106677550
1-(3,4-dibromothiophen-2-yl)-4-methylpentan-1-one
CID 79602122
1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
CID 115784113
1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone
CID 79596052
1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
CID 79595837
1-(4-bromothiophen-3-yl)-2-(1-methylcyclopropyl)ethanone
CID 130914229

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one (CID 79596702) is 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one is CC(C)CCC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one?
The InChIKey is HBWYJMLWMLBUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-7(2)3-4-10(12)8-5-13-6-9(8)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-4-methylpentan-1-one?
1-(4-bromothiophen-3-yl)-4-methylpentan-1-one has a molecular weight of 261.18 g/mol, XLogP of 4.13, 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)-4-methylpentan-1-one is sourced from PubChem (CID 79596702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).