6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide

C7H6ClNOS2 — CID 102494813

IUPAC6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide
SMILESCN1c2ccc(Cl)cc2SS1=O
InChIInChI=1S/C7H6ClNOS2/c1-9-6-3-2-5(8)4-7(6)11-12(9)10/h2-4H,1H3
InChIKeySJGNYMOUDUZEBQ-UHFFFAOYSA-N
MW219.72 g/mol
LogP2.46
Rot. Bonds

About 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide

6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide (PubChem CID 102494813) has the molecular formula C7H6ClNOS2 and a molecular weight of 219.72 g/mol. Its IUPAC name is 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide.

Molecular Properties

Compound Name6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide
PubChem CID102494813
Molecular FormulaC7H6ClNOS2
Molecular Weight219.72 g/mol
Exact Mass218.96
IUPAC Name6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide
SMILESCN1c2ccc(Cl)cc2SS1=O
InChIInChI=1S/C7H6ClNOS2/c1-9-6-3-2-5(8)4-7(6)11-12(9)10/h2-4H,1H3
InChIKeySJGNYMOUDUZEBQ-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
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5,5'-dichloro-1'-methylspiro[3H-1,3-benzothiazole-2,3'-indole]-2'-one
CID 155813012
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
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7-chloro-4-(6-hydroxyhexyl)-1,4-benzothiazin-3-one
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2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide?
The IUPAC name of 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide (CID 102494813) is 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide.
What is the SMILES notation for 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide?
The canonical SMILES for 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide is CN1c2ccc(Cl)cc2SS1=O.
What is the InChIKey of 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide?
The InChIKey is SJGNYMOUDUZEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNOS2/c1-9-6-3-2-5(8)4-7(6)11-12(9)10/h2-4H,1H3.
What are the key properties of 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide?
6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide has a molecular weight of 219.72 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-1,2λ4,3-benzodithiazole 2-oxide is sourced from PubChem (CID 102494813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).