2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H18BrNO3S — CID 65014642

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)(C)C(CBr)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H18BrNO3S/c1-14(2,3)10(8-15)9-16-13(17)11-6-4-5-7-12(11)20(16,18)19/h4-7,10H,8-9H2,1-3H3
InChIKeyPHPIVICGDSIEED-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.89
Rot. Bonds3

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 65014642) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID65014642
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCC(C)(C)C(CBr)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H18BrNO3S/c1-14(2,3)10(8-15)9-16-13(17)11-6-4-5-7-12(11)20(16,18)19/h4-7,10H,8-9H2,1-3H3
InChIKeyPHPIVICGDSIEED-UHFFFAOYSA-N
XLogP2.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 65014642) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one is CC(C)(C)C(CBr)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PHPIVICGDSIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-14(2,3)10(8-15)9-16-13(17)11-6-4-5-7-12(11)20(16,18)19/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 360.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 65014642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).