2-(4-bromothiophen-2-yl)-1-cycloheptylethanone

C13H17BrOS — CID 65399690

IUPAC2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
SMILESO=C(Cc1cc(Br)cs1)C1CCCCCC1
InChIInChI=1S/C13H17BrOS/c14-11-7-12(16-9-11)8-13(15)10-5-3-1-2-4-6-10/h7,9-10H,1-6,8H2
InChIKeyQTDBPELUHZZCSI-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.59
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone

2-(4-bromothiophen-2-yl)-1-cycloheptylethanone (PubChem CID 65399690) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
PubChem CID65399690
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
SMILESO=C(Cc1cc(Br)cs1)C1CCCCCC1
InChIInChI=1S/C13H17BrOS/c14-11-7-12(16-9-11)8-13(15)10-5-3-1-2-4-6-10/h7,9-10H,1-6,8H2
InChIKeyQTDBPELUHZZCSI-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone
CID 114969376
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CID 110769887
1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one
CID 65139576
1-cyclohexyl-2-thiophen-2-ylethanone
CID 61056881
3-(4-bromothiophen-2-yl)-1-cyclohexyl-1-methoxypropan-2-one
CID 116751115
2-(5-bromo-2-fluorophenyl)-1-cyclooctylethanone
CID 80602139
4-bromo-2-(cyclohexylsulfanylmethyl)thiophene
CID 63457423
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone (CID 65399690) is 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone is O=C(Cc1cc(Br)cs1)C1CCCCCC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone?
The InChIKey is QTDBPELUHZZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c14-11-7-12(16-9-11)8-13(15)10-5-3-1-2-4-6-10/h7,9-10H,1-6,8H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone?
2-(4-bromothiophen-2-yl)-1-cycloheptylethanone has a molecular weight of 301.25 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-cycloheptylethanone is sourced from PubChem (CID 65399690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).