3-(4-bromothiophen-2-yl)pentan-3-ol

C9H13BrOS — CID 58599650

IUPAC3-(4-bromothiophen-2-yl)pentan-3-ol
SMILESCCC(O)(CC)c1cc(Br)cs1
InChIInChI=1S/C9H13BrOS/c1-3-9(11,4-2)8-5-7(10)6-12-8/h5-6,11H,3-4H2,1-2H3
InChIKeySPFIBOIZDUWZNT-UHFFFAOYSA-N
MW249.17 g/mol
LogP3.52
Rot. Bonds3

About 3-(4-bromothiophen-2-yl)pentan-3-ol

3-(4-bromothiophen-2-yl)pentan-3-ol (PubChem CID 58599650) has the molecular formula C9H13BrOS and a molecular weight of 249.17 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)pentan-3-ol.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)pentan-3-ol
PubChem CID58599650
Molecular FormulaC9H13BrOS
Molecular Weight249.17 g/mol
Exact Mass247.99
IUPAC Name3-(4-bromothiophen-2-yl)pentan-3-ol
SMILESCCC(O)(CC)c1cc(Br)cs1
InChIInChI=1S/C9H13BrOS/c1-3-9(11,4-2)8-5-7(10)6-12-8/h5-6,11H,3-4H2,1-2H3
InChIKeySPFIBOIZDUWZNT-UHFFFAOYSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)pentan-3-ol?
The IUPAC name of 3-(4-bromothiophen-2-yl)pentan-3-ol (CID 58599650) is 3-(4-bromothiophen-2-yl)pentan-3-ol.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)pentan-3-ol?
The canonical SMILES for 3-(4-bromothiophen-2-yl)pentan-3-ol is CCC(O)(CC)c1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)pentan-3-ol?
The InChIKey is SPFIBOIZDUWZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrOS/c1-3-9(11,4-2)8-5-7(10)6-12-8/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 3-(4-bromothiophen-2-yl)pentan-3-ol?
3-(4-bromothiophen-2-yl)pentan-3-ol has a molecular weight of 249.17 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)pentan-3-ol is sourced from PubChem (CID 58599650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).