1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one

C16H19BrOS — CID 82984571

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1csc2c(Br)cccc12
InChIInChI=1S/C16H19BrOS/c1-3-6-11(7-4-2)15(18)13-10-19-16-12(13)8-5-9-14(16)17/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyDXMNNLMRHFEYRA-UHFFFAOYSA-N
MW339.30 g/mol
LogP6.06
Rot. Bonds6

About 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one

1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one (PubChem CID 82984571) has the molecular formula C16H19BrOS and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
PubChem CID82984571
Molecular FormulaC16H19BrOS
Molecular Weight339.30 g/mol
Exact Mass338.03
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1csc2c(Br)cccc12
InChIInChI=1S/C16H19BrOS/c1-3-6-11(7-4-2)15(18)13-10-19-16-12(13)8-5-9-14(16)17/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyDXMNNLMRHFEYRA-UHFFFAOYSA-N
XLogP6.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-2-phenylbutan-1-one
CID 81132399
1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 81142072
1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
CID 81429856
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
CID 81146687
1-(7-bromo-1-benzothiophen-3-yl)-2-(4-bromophenyl)ethanone
CID 81141825
1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 81142486
(7-bromo-1-benzothiophen-3-yl)-thiophen-3-ylmethanone
CID 81142488
(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
CID 81142341
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
(7-bromo-1-benzothiophen-3-yl)-(2,3-dichlorophenyl)methanone
CID 81141972
(7-bromo-1-benzothiophen-3-yl)methanol
CID 81142228

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one (CID 82984571) is 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one is CCCC(CCC)C(=O)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one?
The InChIKey is DXMNNLMRHFEYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrOS/c1-3-6-11(7-4-2)15(18)13-10-19-16-12(13)8-5-9-14(16)17/h5,8-11H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one?
1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one has a molecular weight of 339.30 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one is sourced from PubChem (CID 82984571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).