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

C12H14ClNOS — CID 4868376

IUPAC2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CCl)c2ccccc2S1
InChIInChI=1S/C12H14ClNOS/c1-9-6-7-14(12(15)8-13)10-4-2-3-5-11(10)16-9/h2-5,9H,6-8H2,1H3
InChIKeyMFYHLMUCVPLQCC-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.14
Rot. Bonds1

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

2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 4868376) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID4868376
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CCl)c2ccccc2S1
InChIInChI=1S/C12H14ClNOS/c1-9-6-7-14(12(15)8-13)10-4-2-3-5-11(10)16-9/h2-5,9H,6-8H2,1H3
InChIKeyMFYHLMUCVPLQCC-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.14
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-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 4868376) is 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is CC1CCN(C(=O)CCl)c2ccccc2S1.
What is the InChIKey of 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is MFYHLMUCVPLQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-9-6-7-14(12(15)8-13)10-4-2-3-5-11(10)16-9/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 255.77 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 4868376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).