2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C11H11Cl2NOS — CID 166404304

IUPAC2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESO=C(CCl)N1CCCSc2ccc(Cl)cc21
InChIInChI=1S/C11H11Cl2NOS/c12-7-11(15)14-4-1-5-16-10-3-2-8(13)6-9(10)14/h2-3,6H,1,4-5,7H2
InChIKeyRQCIASOYHZTLJU-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.41
Rot. Bonds1

About 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 166404304) has the molecular formula C11H11Cl2NOS and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID166404304
Molecular FormulaC11H11Cl2NOS
Molecular Weight276.19 g/mol
Exact Mass274.99
IUPAC Name2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESO=C(CCl)N1CCCSc2ccc(Cl)cc21
InChIInChI=1S/C11H11Cl2NOS/c12-7-11(15)14-4-1-5-16-10-3-2-8(13)6-9(10)14/h2-3,6H,1,4-5,7H2
InChIKeyRQCIASOYHZTLJU-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 166404304) is 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is O=C(CCl)N1CCCSc2ccc(Cl)cc21.
What is the InChIKey of 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is RQCIASOYHZTLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NOS/c12-7-11(15)14-4-1-5-16-10-3-2-8(13)6-9(10)14/h2-3,6H,1,4-5,7H2.
What are the key properties of 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 276.19 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 166404304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).