4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol

C12H18BrNOS — CID 79595055

IUPAC4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(c2cscc2Br)CC1
InChIInChI=1S/C12H18BrNOS/c1-2-14-6-3-4-12(15,5-7-14)10-8-16-9-11(10)13/h8-9,15H,2-7H2,1H3
InChIKeyOXWQNHWLYZUDKZ-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.20
Rot. Bonds2

About 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol

4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol (PubChem CID 79595055) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol.

Molecular Properties

Compound Name4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol
PubChem CID79595055
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(c2cscc2Br)CC1
InChIInChI=1S/C12H18BrNOS/c1-2-14-6-3-4-12(15,5-7-14)10-8-16-9-11(10)13/h8-9,15H,2-7H2,1H3
InChIKeyOXWQNHWLYZUDKZ-UHFFFAOYSA-N
XLogP3.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol?
The IUPAC name of 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol (CID 79595055) is 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol.
What is the SMILES notation for 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol?
The canonical SMILES for 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol is CCN1CCCC(O)(c2cscc2Br)CC1.
What is the InChIKey of 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol?
The InChIKey is OXWQNHWLYZUDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-2-14-6-3-4-12(15,5-7-14)10-8-16-9-11(10)13/h8-9,15H,2-7H2,1H3.
What are the key properties of 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol?
4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol has a molecular weight of 304.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-3-yl)-1-ethylazepan-4-ol is sourced from PubChem (CID 79595055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).