1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

C14H23NO2S — CID 2998308

IUPAC1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccs1)CN1CCCCCC1
InChIInChI=1S/C14H23NO2S/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14/h5-6,9,13,16H,1-4,7-8,10-12H2
InChIKeyYGFIQIOMLFMCKG-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.50
Rot. Bonds6

About 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 2998308) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID2998308
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccs1)CN1CCCCCC1
InChIInChI=1S/C14H23NO2S/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14/h5-6,9,13,16H,1-4,7-8,10-12H2
InChIKeyYGFIQIOMLFMCKG-UHFFFAOYSA-N
XLogP2.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 2998308) is 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is OC(COCc1cccs1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is YGFIQIOMLFMCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14/h5-6,9,13,16H,1-4,7-8,10-12H2.
What are the key properties of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 269.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 2998308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).