3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione

C14H16BrNO2S — CID 113382296

IUPAC3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione
SMILESCCCC(CBr)Cn1c(=O)sc2ccccc2c1=O
InChIInChI=1S/C14H16BrNO2S/c1-2-5-10(8-15)9-16-13(17)11-6-3-4-7-12(11)19-14(16)18/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyNZMLATNYFOMXFV-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.23
Rot. Bonds5

About 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione

3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione (PubChem CID 113382296) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione.

Molecular Properties

Compound Name3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione
PubChem CID113382296
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione
SMILESCCCC(CBr)Cn1c(=O)sc2ccccc2c1=O
InChIInChI=1S/C14H16BrNO2S/c1-2-5-10(8-15)9-16-13(17)11-6-3-4-7-12(11)19-14(16)18/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyNZMLATNYFOMXFV-UHFFFAOYSA-N
XLogP3.23
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione?
The IUPAC name of 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione (CID 113382296) is 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione.
What is the SMILES notation for 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione?
The canonical SMILES for 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione is CCCC(CBr)Cn1c(=O)sc2ccccc2c1=O.
What is the InChIKey of 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione?
The InChIKey is NZMLATNYFOMXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-2-5-10(8-15)9-16-13(17)11-6-3-4-7-12(11)19-14(16)18/h3-4,6-7,10H,2,5,8-9H2,1H3.
What are the key properties of 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione?
3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione has a molecular weight of 342.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)pentyl]-1,3-benzothiazine-2,4-dione is sourced from PubChem (CID 113382296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).