2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C8H6ClNO3S — CID 2302435

IUPAC2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCl
InChIInChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
InChIKeyRFAHYFCQZDZXLP-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.03
Rot. Bonds1

About 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2302435) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2302435
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCl
InChIInChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
InChIKeyRFAHYFCQZDZXLP-UHFFFAOYSA-N
XLogP1.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 2302435) is 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCl.
What is the InChIKey of 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RFAHYFCQZDZXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2.
What are the key properties of 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 231.66 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2302435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).