4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde

C13H18BrNO2S — CID 62390220

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde
SMILESCN(Cc1cc(Br)cs1)CC1(C=O)CCOCC1
InChIInChI=1S/C13H18BrNO2S/c1-15(7-12-6-11(14)8-18-12)9-13(10-16)2-4-17-5-3-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeyMBIAFBGJDPLHHF-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.94
Rot. Bonds5

About 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde (PubChem CID 62390220) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde
PubChem CID62390220
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde
SMILESCN(Cc1cc(Br)cs1)CC1(C=O)CCOCC1
InChIInChI=1S/C13H18BrNO2S/c1-15(7-12-6-11(14)8-18-12)9-13(10-16)2-4-17-5-3-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeyMBIAFBGJDPLHHF-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde (CID 62390220) is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde is CN(Cc1cc(Br)cs1)CC1(C=O)CCOCC1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
The InChIKey is MBIAFBGJDPLHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-15(7-12-6-11(14)8-18-12)9-13(10-16)2-4-17-5-3-13/h6,8,10H,2-5,7,9H2,1H3.
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde?
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde has a molecular weight of 332.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 62390220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).