5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol

C12H17NOS — CID 82391933

IUPAC5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol
SMILESNCCC1CCCSc2ccc(O)cc21
InChIInChI=1S/C12H17NOS/c13-6-5-9-2-1-7-15-12-4-3-10(14)8-11(9)12/h3-4,8-9,14H,1-2,5-7,13H2
InChIKeyMKZFOZAARJGGGB-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.71
Rot. Bonds2

About 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol

5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol (PubChem CID 82391933) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol.

Molecular Properties

Compound Name5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol
PubChem CID82391933
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol
SMILESNCCC1CCCSc2ccc(O)cc21
InChIInChI=1S/C12H17NOS/c13-6-5-9-2-1-7-15-12-4-3-10(14)8-11(9)12/h3-4,8-9,14H,1-2,5-7,13H2
InChIKeyMKZFOZAARJGGGB-UHFFFAOYSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
CID 82388911
3-(2-aminoethyl)-2,3-dihydro-1H-inden-5-ol
CID 83827747
2-(6,7-dichloro-3,4-dihydro-2H-thiochromen-4-yl)ethanamine
CID 82624140
2,3-dihydro-1,4-benzodithiin-6-ol
CID 71329679
2,3,4,5-tetrahydro-1-benzothiepin-7-ol
CID 19261834
7-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43155199
2,3-dihydro-1-benzothiophen-5-ol
CID 11367101
2-(3-aminopropyl)-2,3-dihydro-1-benzothiophen-5-ol
CID 117201381
3,4-dihydro-2H-thiochromen-4-ylmethanamine
CID 82409281
(4S)-6-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 51885338
(4R)-6-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 51885336
9-(2-aminoethyl)-5-methyl-9H-fluoren-2-ol
CID 82579081

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
The IUPAC name of 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol (CID 82391933) is 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol.
What is the SMILES notation for 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
The canonical SMILES for 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol is NCCC1CCCSc2ccc(O)cc21.
What is the InChIKey of 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
The InChIKey is MKZFOZAARJGGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c13-6-5-9-2-1-7-15-12-4-3-10(14)8-11(9)12/h3-4,8-9,14H,1-2,5-7,13H2.
What are the key properties of 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol?
5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol has a molecular weight of 223.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2,3,4,5-tetrahydro-1-benzothiepin-7-ol is sourced from PubChem (CID 82391933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).