4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one

C8H6ClNOS2 — CID 15352476

IUPAC4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one
SMILESCc1c2ssnc-2c(Cl)c(C)c1=O
InChIInChI=1S/C8H6ClNOS2/c1-3-5(9)6-8(12-13-10-6)4(2)7(3)11/h1-2H3
InChIKeyCMLYPRGABQWIGQ-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.94
Rot. Bonds

About 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one

4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one (PubChem CID 15352476) has the molecular formula C8H6ClNOS2 and a molecular weight of 231.73 g/mol. Its IUPAC name is 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one.

Molecular Properties

Compound Name4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one
PubChem CID15352476
Molecular FormulaC8H6ClNOS2
Molecular Weight231.73 g/mol
Exact Mass230.96
IUPAC Name4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one
SMILESCc1c2ssnc-2c(Cl)c(C)c1=O
InChIInChI=1S/C8H6ClNOS2/c1-3-5(9)6-8(12-13-10-6)4(2)7(3)11/h1-2H3
InChIKeyCMLYPRGABQWIGQ-UHFFFAOYSA-N
XLogP2.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,7-Trimethyl-1,2,3-benzodithiazol-6-one
CID 15352479
4-Chloro-5-(chloromethyl)-7-methyl-1,2,3-benzodithiazol-6-one
CID 15352481
4-Chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one
CID 15352478

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one?
The IUPAC name of 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one (CID 15352476) is 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one.
What is the SMILES notation for 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one?
The canonical SMILES for 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one is Cc1c2ssnc-2c(Cl)c(C)c1=O.
What is the InChIKey of 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one?
The InChIKey is CMLYPRGABQWIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS2/c1-3-5(9)6-8(12-13-10-6)4(2)7(3)11/h1-2H3.
What are the key properties of 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one?
4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one has a molecular weight of 231.73 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one is sourced from PubChem (CID 15352476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).