4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one

C8H5Cl2NOS2 — CID 15352481

IUPAC4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one
SMILESCc1c2ssnc-2c(Cl)c(CCl)c1=O
InChIInChI=1S/C8H5Cl2NOS2/c1-3-7(12)4(2-9)5(10)6-8(3)13-14-11-6/h2H2,1H3
InChIKeyCBBQDFZAASELAE-UHFFFAOYSA-N
MW266.17 g/mol
LogP3.37
Rot. Bonds1

About 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one

4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one (PubChem CID 15352481) has the molecular formula C8H5Cl2NOS2 and a molecular weight of 266.17 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one
PubChem CID15352481
Molecular FormulaC8H5Cl2NOS2
Molecular Weight266.17 g/mol
Exact Mass264.92
IUPAC Name4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one
SMILESCc1c2ssnc-2c(Cl)c(CCl)c1=O
InChIInChI=1S/C8H5Cl2NOS2/c1-3-7(12)4(2-9)5(10)6-8(3)13-14-11-6/h2H2,1H3
InChIKeyCBBQDFZAASELAE-UHFFFAOYSA-N
XLogP3.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one
CID 15352476

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one?
The IUPAC name of 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one (CID 15352481) is 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one?
The canonical SMILES for 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one is Cc1c2ssnc-2c(Cl)c(CCl)c1=O.
What is the InChIKey of 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one?
The InChIKey is CBBQDFZAASELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NOS2/c1-3-7(12)4(2-9)5(10)6-8(3)13-14-11-6/h2H2,1H3.
What are the key properties of 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one?
4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one has a molecular weight of 266.17 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one is sourced from PubChem (CID 15352481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).