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

C10H13BrO2S — CID 65149057

IUPAC3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol
SMILESOC1(Cc2cc(Br)cs2)CCCOC1
InChIInChI=1S/C10H13BrO2S/c11-8-4-9(14-6-8)5-10(12)2-1-3-13-7-10/h4,6,12H,1-3,5,7H2
InChIKeyAIGUFAUHJLFLPX-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.59
Rot. Bonds2

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

3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol (PubChem CID 65149057) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol
PubChem CID65149057
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol
SMILESOC1(Cc2cc(Br)cs2)CCCOC1
InChIInChI=1S/C10H13BrO2S/c11-8-4-9(14-6-8)5-10(12)2-1-3-13-7-10/h4,6,12H,1-3,5,7H2
InChIKeyAIGUFAUHJLFLPX-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol (CID 65149057) is 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol is OC1(Cc2cc(Br)cs2)CCCOC1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol?
The InChIKey is AIGUFAUHJLFLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c11-8-4-9(14-6-8)5-10(12)2-1-3-13-7-10/h4,6,12H,1-3,5,7H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol?
3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol has a molecular weight of 277.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]oxan-3-ol is sourced from PubChem (CID 65149057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).