1-ethyl-4-thiophen-3-ylazepan-4-ol

C12H19NOS — CID 65099399

IUPAC1-ethyl-4-thiophen-3-ylazepan-4-ol
SMILESCCN1CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C12H19NOS/c1-2-13-7-3-5-12(14,6-8-13)11-4-9-15-10-11/h4,9-10,14H,2-3,5-8H2,1H3
InChIKeyJKMUKLZCVYJBMN-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.44
Rot. Bonds2

About 1-ethyl-4-thiophen-3-ylazepan-4-ol

1-ethyl-4-thiophen-3-ylazepan-4-ol (PubChem CID 65099399) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-ethyl-4-thiophen-3-ylazepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-thiophen-3-ylazepan-4-ol
PubChem CID65099399
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-ethyl-4-thiophen-3-ylazepan-4-ol
SMILESCCN1CCCC(O)(c2ccsc2)CC1
InChIInChI=1S/C12H19NOS/c1-2-13-7-3-5-12(14,6-8-13)11-4-9-15-10-11/h4,9-10,14H,2-3,5-8H2,1H3
InChIKeyJKMUKLZCVYJBMN-UHFFFAOYSA-N
XLogP2.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-thiophen-3-ylazepan-4-ol?
The IUPAC name of 1-ethyl-4-thiophen-3-ylazepan-4-ol (CID 65099399) is 1-ethyl-4-thiophen-3-ylazepan-4-ol.
What is the SMILES notation for 1-ethyl-4-thiophen-3-ylazepan-4-ol?
The canonical SMILES for 1-ethyl-4-thiophen-3-ylazepan-4-ol is CCN1CCCC(O)(c2ccsc2)CC1.
What is the InChIKey of 1-ethyl-4-thiophen-3-ylazepan-4-ol?
The InChIKey is JKMUKLZCVYJBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-13-7-3-5-12(14,6-8-13)11-4-9-15-10-11/h4,9-10,14H,2-3,5-8H2,1H3.
What are the key properties of 1-ethyl-4-thiophen-3-ylazepan-4-ol?
1-ethyl-4-thiophen-3-ylazepan-4-ol has a molecular weight of 225.36 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-thiophen-3-ylazepan-4-ol is sourced from PubChem (CID 65099399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).