[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol

C12H18BrNO2S — CID 106297047

IUPAC[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol
SMILESCc1sc(CNC2(CO)CCOCC2)cc1Br
InChIInChI=1S/C12H18BrNO2S/c1-9-11(13)6-10(17-9)7-14-12(8-15)2-4-16-5-3-12/h6,14-15H,2-5,7-8H2,1H3
InChIKeyRKMYGVOSLFTXRR-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.45
Rot. Bonds4

About [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol

[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol (PubChem CID 106297047) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol
PubChem CID106297047
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol
SMILESCc1sc(CNC2(CO)CCOCC2)cc1Br
InChIInChI=1S/C12H18BrNO2S/c1-9-11(13)6-10(17-9)7-14-12(8-15)2-4-16-5-3-12/h6,14-15H,2-5,7-8H2,1H3
InChIKeyRKMYGVOSLFTXRR-UHFFFAOYSA-N
XLogP2.45
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]cyclopropyl]methanol
CID 102837729
[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]cyclopentyl]methanol
CID 102835457
[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol
CID 71984686
4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106300321
N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine
CID 102830012
[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol
CID 113249833
[4-[(3,5-difluorophenyl)methylamino]oxan-4-yl]methanol
CID 113338447
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine
CID 115758057
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine
CID 114115104
[1-[(2,5-dimethylthiophen-3-yl)methylamino]cyclopropyl]methanol
CID 115763026
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
[4-[(5-ethylfuran-2-yl)methylamino]oxan-4-yl]methanol
CID 103765942

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol?
The IUPAC name of [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol (CID 106297047) is [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol?
The canonical SMILES for [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol is Cc1sc(CNC2(CO)CCOCC2)cc1Br.
What is the InChIKey of [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol?
The InChIKey is RKMYGVOSLFTXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-9-11(13)6-10(17-9)7-14-12(8-15)2-4-16-5-3-12/h6,14-15H,2-5,7-8H2,1H3.
What are the key properties of [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol?
[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol has a molecular weight of 320.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol is sourced from PubChem (CID 106297047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).