[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol

C16H23NOS — CID 116637161

IUPAC[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CC1CSc2ccccc21
InChIInChI=1S/C16H23NOS/c18-11-14-6-2-1-5-9-17(14)10-13-12-19-16-8-4-3-7-15(13)16/h3-4,7-8,13-14,18H,1-2,5-6,9-12H2
InChIKeyPAJBFWIZCVOSKL-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.11
Rot. Bonds3

About [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol

[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol (PubChem CID 116637161) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol
PubChem CID116637161
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CC1CSc2ccccc21
InChIInChI=1S/C16H23NOS/c18-11-14-6-2-1-5-9-17(14)10-13-12-19-16-8-4-3-7-15(13)16/h3-4,7-8,13-14,18H,1-2,5-6,9-12H2
InChIKeyPAJBFWIZCVOSKL-UHFFFAOYSA-N
XLogP3.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methanamine
CID 79220800
1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-one
CID 79538840
2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
CID 80668670
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine
CID 79214950
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidin-2-yl]methanol
CID 66395265
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine
CID 79220883
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097432
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethylpiperazine
CID 79221732
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353139

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol?
The IUPAC name of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol (CID 116637161) is [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol is OCC1CCCCCN1CC1CSc2ccccc21.
What is the InChIKey of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol?
The InChIKey is PAJBFWIZCVOSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c18-11-14-6-2-1-5-9-17(14)10-13-12-19-16-8-4-3-7-15(13)16/h3-4,7-8,13-14,18H,1-2,5-6,9-12H2.
What are the key properties of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol?
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol has a molecular weight of 277.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).