2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one

C13H18BrNOS — CID 62615994

IUPAC2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one
SMILESCN(Cc1csc(Br)c1)CC1CCCCC1=O
InChIInChI=1S/C13H18BrNOS/c1-15(7-10-6-13(14)17-9-10)8-11-4-2-3-5-12(11)16/h6,9,11H,2-5,7-8H2,1H3
InChIKeyFHSSTUQTCPTSIM-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.70
Rot. Bonds4

About 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one

2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one (PubChem CID 62615994) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one
PubChem CID62615994
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one
SMILESCN(Cc1csc(Br)c1)CC1CCCCC1=O
InChIInChI=1S/C13H18BrNOS/c1-15(7-10-6-13(14)17-9-10)8-11-4-2-3-5-12(11)16/h6,9,11H,2-5,7-8H2,1H3
InChIKeyFHSSTUQTCPTSIM-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one?
The IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one (CID 62615994) is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one?
The canonical SMILES for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one is CN(Cc1csc(Br)c1)CC1CCCCC1=O.
What is the InChIKey of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one?
The InChIKey is FHSSTUQTCPTSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-15(7-10-6-13(14)17-9-10)8-11-4-2-3-5-12(11)16/h6,9,11H,2-5,7-8H2,1H3.
What are the key properties of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one?
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one has a molecular weight of 316.26 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one is sourced from PubChem (CID 62615994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).