1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone

C13H18BrNO2S — CID 102632869

IUPAC1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
SMILESCN(CC(=O)c1sccc1Br)C1CCCCC1O
InChIInChI=1S/C13H18BrNO2S/c1-15(10-4-2-3-5-11(10)16)8-12(17)13-9(14)6-7-18-13/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyRJTSKILINZNAMO-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.93
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone

1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone (PubChem CID 102632869) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
PubChem CID102632869
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
SMILESCN(CC(=O)c1sccc1Br)C1CCCCC1O
InChIInChI=1S/C13H18BrNO2S/c1-15(10-4-2-3-5-11(10)16)8-12(17)13-9(14)6-7-18-13/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyRJTSKILINZNAMO-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone (CID 102632869) is 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone is CN(CC(=O)c1sccc1Br)C1CCCCC1O.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone?
The InChIKey is RJTSKILINZNAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-15(10-4-2-3-5-11(10)16)8-12(17)13-9(14)6-7-18-13/h6-7,10-11,16H,2-5,8H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone?
1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone has a molecular weight of 332.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone is sourced from PubChem (CID 102632869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).