4,5,7-trimethyl-1,2,3-benzodithiazol-6-one

C9H9NOS2 — CID 15352479

IUPAC4,5,7-trimethyl-1,2,3-benzodithiazol-6-one
SMILESCc1c2nssc-2c(C)c(=O)c1C
InChIInChI=1S/C9H9NOS2/c1-4-5(2)8(11)6(3)9-7(4)10-13-12-9/h1-3H3
InChIKeySKAKPOGBZDHNDA-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.59
Rot. Bonds

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

4,5,7-trimethyl-1,2,3-benzodithiazol-6-one (PubChem CID 15352479) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one.

Molecular Properties

Compound Name4,5,7-trimethyl-1,2,3-benzodithiazol-6-one
PubChem CID15352479
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name4,5,7-trimethyl-1,2,3-benzodithiazol-6-one
SMILESCc1c2nssc-2c(C)c(=O)c1C
InChIInChI=1S/C9H9NOS2/c1-4-5(2)8(11)6(3)9-7(4)10-13-12-9/h1-3H3
InChIKeySKAKPOGBZDHNDA-UHFFFAOYSA-N
XLogP2.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3,5,6-Tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)azanide
CID 139249932
5,7-dimethyl-6H-1,2,3-benzodithiazol-6-one
CID 641948
4-Chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one
CID 15352476

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one?
The IUPAC name of 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one (CID 15352479) is 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one.
What is the SMILES notation for 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one?
The canonical SMILES for 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one is Cc1c2nssc-2c(C)c(=O)c1C.
What is the InChIKey of 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one?
The InChIKey is SKAKPOGBZDHNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-4-5(2)8(11)6(3)9-7(4)10-13-12-9/h1-3H3.
What are the key properties of 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one?
4,5,7-trimethyl-1,2,3-benzodithiazol-6-one has a molecular weight of 211.31 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trimethyl-1,2,3-benzodithiazol-6-one is sourced from PubChem (CID 15352479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).