2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone

C16H23BrOS — CID 114969376

IUPAC2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone
SMILESCCCCC1CCC(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H23BrOS/c1-2-3-4-12-5-7-13(8-6-12)16(18)10-15-9-14(17)11-19-15/h9,11-13H,2-8,10H2,1H3
InChIKeyLTCSMQPQSWLCPW-UHFFFAOYSA-N
MW343.33 g/mol
LogP5.62
Rot. Bonds6

About 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone

2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone (PubChem CID 114969376) has the molecular formula C16H23BrOS and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone
PubChem CID114969376
Molecular FormulaC16H23BrOS
Molecular Weight343.33 g/mol
Exact Mass342.07
IUPAC Name2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone
SMILESCCCCC1CCC(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H23BrOS/c1-2-3-4-12-5-7-13(8-6-12)16(18)10-15-9-14(17)11-19-15/h9,11-13H,2-8,10H2,1H3
InChIKeyLTCSMQPQSWLCPW-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone (CID 114969376) is 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone is CCCCC1CCC(C(=O)Cc2cc(Br)cs2)CC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone?
The InChIKey is LTCSMQPQSWLCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrOS/c1-2-3-4-12-5-7-13(8-6-12)16(18)10-15-9-14(17)11-19-15/h9,11-13H,2-8,10H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone?
2-(4-bromothiophen-2-yl)-1-(4-butylcyclohexyl)ethanone has a molecular weight of 343.33 g/mol, XLogP of 5.62, 6 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-(4-butylcyclohexyl)ethanone is sourced from PubChem (CID 114969376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).