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

C8H7NOS2 — CID 641948

IUPAC5,7-dimethyl-1,2,3-benzodithiazol-6-one
SMILESCc1cc2nssc-2c(C)c1=O
InChIInChI=1S/C8H7NOS2/c1-4-3-6-8(11-12-9-6)5(2)7(4)10/h3H,1-2H3
InChIKeySZRIIKIDRUDPFC-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.29
Rot. Bonds

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

5,7-dimethyl-1,2,3-benzodithiazol-6-one (PubChem CID 641948) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 5,7-dimethyl-1,2,3-benzodithiazol-6-one.

Molecular Properties

Compound Name5,7-dimethyl-1,2,3-benzodithiazol-6-one
PubChem CID641948
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name5,7-dimethyl-1,2,3-benzodithiazol-6-one
SMILESCc1cc2nssc-2c(C)c1=O
InChIInChI=1S/C8H7NOS2/c1-4-3-6-8(11-12-9-6)5(2)7(4)10/h3H,1-2H3
InChIKeySZRIIKIDRUDPFC-UHFFFAOYSA-N
XLogP2.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-Di(propan-2-yl)-1,2,3-benzodithiazol-6-one
CID 15352477
4,5,7-Trimethyl-1,2,3-benzodithiazol-6-one
CID 15352479

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1,2,3-benzodithiazol-6-one?
The IUPAC name of 5,7-dimethyl-1,2,3-benzodithiazol-6-one (CID 641948) is 5,7-dimethyl-1,2,3-benzodithiazol-6-one.
What is the SMILES notation for 5,7-dimethyl-1,2,3-benzodithiazol-6-one?
The canonical SMILES for 5,7-dimethyl-1,2,3-benzodithiazol-6-one is Cc1cc2nssc-2c(C)c1=O.
What is the InChIKey of 5,7-dimethyl-1,2,3-benzodithiazol-6-one?
The InChIKey is SZRIIKIDRUDPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c1-4-3-6-8(11-12-9-6)5(2)7(4)10/h3H,1-2H3.
What are the key properties of 5,7-dimethyl-1,2,3-benzodithiazol-6-one?
5,7-dimethyl-1,2,3-benzodithiazol-6-one has a molecular weight of 197.28 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1,2,3-benzodithiazol-6-one is sourced from PubChem (CID 641948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).