1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol

C13H17BrOS — CID 130361059

IUPAC1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol
SMILESOC(c1sccc1Br)C12CCC(CC1)CC2
InChIInChI=1S/C13H17BrOS/c14-10-4-8-16-11(10)12(15)13-5-1-9(2-6-13)3-7-13/h4,8-9,12,15H,1-3,5-7H2
InChIKeyLFGCEBJXTRFMSG-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.51
Rot. Bonds2

About 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol

1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol (PubChem CID 130361059) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol.

Molecular Properties

Compound Name1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol
PubChem CID130361059
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol
SMILESOC(c1sccc1Br)C12CCC(CC1)CC2
InChIInChI=1S/C13H17BrOS/c14-10-4-8-16-11(10)12(15)13-5-1-9(2-6-13)3-7-13/h4,8-9,12,15H,1-3,5-7H2
InChIKeyLFGCEBJXTRFMSG-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol?
The IUPAC name of 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol (CID 130361059) is 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol.
What is the SMILES notation for 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol?
The canonical SMILES for 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol is OC(c1sccc1Br)C12CCC(CC1)CC2.
What is the InChIKey of 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol?
The InChIKey is LFGCEBJXTRFMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c14-10-4-8-16-11(10)12(15)13-5-1-9(2-6-13)3-7-13/h4,8-9,12,15H,1-3,5-7H2.
What are the key properties of 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol?
1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol has a molecular weight of 301.25 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.2]octanyl-(3-bromothiophen-2-yl)methanol is sourced from PubChem (CID 130361059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).