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

C12H14ClNOS2 — CID 15352478

IUPAC4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one
SMILESCC(C)c1c2ssnc-2c(Cl)c(C(C)C)c1=O
InChIInChI=1S/C12H14ClNOS2/c1-5(2)7-9(13)10-12(16-17-14-10)8(6(3)4)11(7)15/h5-6H,1-4H3
InChIKeyGXDBMZWYLUONIZ-UHFFFAOYSA-N
MW287.84 g/mol
LogP4.57
Rot. Bonds2

About 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one

4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one (PubChem CID 15352478) has the molecular formula C12H14ClNOS2 and a molecular weight of 287.84 g/mol. Its IUPAC name is 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one.

Molecular Properties

Compound Name4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one
PubChem CID15352478
Molecular FormulaC12H14ClNOS2
Molecular Weight287.84 g/mol
Exact Mass287.02
IUPAC Name4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one
SMILESCC(C)c1c2ssnc-2c(Cl)c(C(C)C)c1=O
InChIInChI=1S/C12H14ClNOS2/c1-5(2)7-9(13)10-12(16-17-14-10)8(6(3)4)11(7)15/h5-6H,1-4H3
InChIKeyGXDBMZWYLUONIZ-UHFFFAOYSA-N
XLogP4.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-5,7-dimethyl-1,2,3-benzodithiazol-6-one
CID 15352476
5,7-Di(propan-2-yl)-1,2,3-benzodithiazol-6-one
CID 15352477

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
The IUPAC name of 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one (CID 15352478) is 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one.
What is the SMILES notation for 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
The canonical SMILES for 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one is CC(C)c1c2ssnc-2c(Cl)c(C(C)C)c1=O.
What is the InChIKey of 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
The InChIKey is GXDBMZWYLUONIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS2/c1-5(2)7-9(13)10-12(16-17-14-10)8(6(3)4)11(7)15/h5-6H,1-4H3.
What are the key properties of 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one?
4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one has a molecular weight of 287.84 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-di(propan-2-yl)-1,2,3-benzodithiazol-6-one is sourced from PubChem (CID 15352478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).