5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one

C12H15NOS2 — CID 15352477

IUPAC5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one
SMILESCC(C)c1cc2nssc-2c(C(C)C)c1=O
InChIInChI=1S/C12H15NOS2/c1-6(2)8-5-9-12(15-16-13-9)10(7(3)4)11(8)14/h5-7H,1-4H3
InChIKeyVAMCOKVRIMVKDY-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.92
Rot. Bonds2

About 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one

5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one (PubChem CID 15352477) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one.

Molecular Properties

Compound Name5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one
PubChem CID15352477
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one
SMILESCC(C)c1cc2nssc-2c(C(C)C)c1=O
InChIInChI=1S/C12H15NOS2/c1-6(2)8-5-9-12(15-16-13-9)10(7(3)4)11(8)14/h5-7H,1-4H3
InChIKeyVAMCOKVRIMVKDY-UHFFFAOYSA-N
XLogP3.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-dimethyl-6H-1,2,3-benzodithiazol-6-one
CID 641948
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 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
The IUPAC name of 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one (CID 15352477) is 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one.
What is the SMILES notation for 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
The canonical SMILES for 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one is CC(C)c1cc2nssc-2c(C(C)C)c1=O.
What is the InChIKey of 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
The InChIKey is VAMCOKVRIMVKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-6(2)8-5-9-12(15-16-13-9)10(7(3)4)11(8)14/h5-7H,1-4H3.
What are the key properties of 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one has a molecular weight of 253.39 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one is sourced from PubChem (CID 15352477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).