1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone

C12H15NOS — CID 10353467

IUPAC1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
SMILESCC(=O)N1CCCCSc2ccccc21
InChIInChI=1S/C12H15NOS/c1-10(14)13-8-4-5-9-15-12-7-3-2-6-11(12)13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyIDFUWPYVPHJQMZ-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.93
Rot. Bonds

About 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone

1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone (PubChem CID 10353467) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
PubChem CID10353467
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
SMILESCC(=O)N1CCCCSc2ccccc21
InChIInChI=1S/C12H15NOS/c1-10(14)13-8-4-5-9-15-12-7-3-2-6-11(12)13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyIDFUWPYVPHJQMZ-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone (CID 10353467) is 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone is CC(=O)N1CCCCSc2ccccc21.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone?
The InChIKey is IDFUWPYVPHJQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10(14)13-8-4-5-9-15-12-7-3-2-6-11(12)13/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone?
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone has a molecular weight of 221.33 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone is sourced from PubChem (CID 10353467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).