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

C14H13BrOS — CID 105116019

IUPAC1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1cscc1Br
InChIInChI=1S/C14H13BrOS/c15-13-10-17-9-12(13)14(16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyBBUUVOGXCNFXJU-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.72
Rot. Bonds5

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

1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one (PubChem CID 105116019) has the molecular formula C14H13BrOS and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one
PubChem CID105116019
Molecular FormulaC14H13BrOS
Molecular Weight309.23 g/mol
Exact Mass307.99
IUPAC Name1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1cscc1Br
InChIInChI=1S/C14H13BrOS/c15-13-10-17-9-12(13)14(16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyBBUUVOGXCNFXJU-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 79596157
1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one
CID 106677550
1-(2,5-dibromophenyl)-4-phenylbutan-1-one
CID 114969935
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
5-amino-1-(4-bromothiophen-3-yl)hexan-1-one
CID 116610226
2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one
CID 116552564
1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one
CID 116558286
1-(2-bromo-6-fluorophenyl)-4-phenylbutan-1-one
CID 114885403
1-(4-bromothiophen-3-yl)-4-methylpentan-1-one
CID 79596702
1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
CID 114969898
2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone
CID 116596064
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
CID 115565858

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one (CID 105116019) is 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one?
The InChIKey is BBUUVOGXCNFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrOS/c15-13-10-17-9-12(13)14(16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one?
1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one has a molecular weight of 309.23 g/mol, XLogP of 4.72, 5 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-phenylbutan-1-one is sourced from PubChem (CID 105116019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).