1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone

C13H17BrO2S — CID 43800871

IUPAC1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone
SMILESCC1CCCC(OCC(=O)c2sccc2Br)C1
InChIInChI=1S/C13H17BrO2S/c1-9-3-2-4-10(7-9)16-8-12(15)13-11(14)5-6-17-13/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyIZZGSSPVQHCUJY-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.29
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone

1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone (PubChem CID 43800871) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone
PubChem CID43800871
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone
SMILESCC1CCCC(OCC(=O)c2sccc2Br)C1
InChIInChI=1S/C13H17BrO2S/c1-9-3-2-4-10(7-9)16-8-12(15)13-11(14)5-6-17-13/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyIZZGSSPVQHCUJY-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone (CID 43800871) is 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone is CC1CCCC(OCC(=O)c2sccc2Br)C1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone?
The InChIKey is IZZGSSPVQHCUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9-3-2-4-10(7-9)16-8-12(15)13-11(14)5-6-17-13/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone?
1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone has a molecular weight of 317.25 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(3-methylcyclohexyl)oxyethanone is sourced from PubChem (CID 43800871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).