3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol

C10H13BrO2S — CID 106471228

IUPAC3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol
SMILESOC1CCOCC1Cc1ccc(Br)s1
InChIInChI=1S/C10H13BrO2S/c11-10-2-1-8(14-10)5-7-6-13-4-3-9(7)12/h1-2,7,9,12H,3-6H2
InChIKeyAAFYFPVZFXLBOE-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.45
Rot. Bonds2

About 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol

3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol (PubChem CID 106471228) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol
PubChem CID106471228
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol
SMILESOC1CCOCC1Cc1ccc(Br)s1
InChIInChI=1S/C10H13BrO2S/c11-10-2-1-8(14-10)5-7-6-13-4-3-9(7)12/h1-2,7,9,12H,3-6H2
InChIKeyAAFYFPVZFXLBOE-UHFFFAOYSA-N
XLogP2.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol (CID 106471228) is 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol is OC1CCOCC1Cc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol?
The InChIKey is AAFYFPVZFXLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c11-10-2-1-8(14-10)5-7-6-13-4-3-9(7)12/h1-2,7,9,12H,3-6H2.
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol?
3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol has a molecular weight of 277.18 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol is sourced from PubChem (CID 106471228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).