5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one

C14H7Cl2NOS — CID 13163058

IUPAC5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=S)N1c1ccccc1
InChIInChI=1S/C14H7Cl2NOS/c15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8/h1-7H
InChIKeyJSRGWSMUZYRQAZ-UHFFFAOYSA-N
MW308.19 g/mol
LogP4.33
Rot. Bonds1

About 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one

5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one (PubChem CID 13163058) has the molecular formula C14H7Cl2NOS and a molecular weight of 308.19 g/mol. Its IUPAC name is 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Name5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one
PubChem CID13163058
Molecular FormulaC14H7Cl2NOS
Molecular Weight308.19 g/mol
Exact Mass306.96
IUPAC Name5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=S)N1c1ccccc1
InChIInChI=1S/C14H7Cl2NOS/c15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8/h1-7H
InChIKeyJSRGWSMUZYRQAZ-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-2-(4-methylphenyl)isoindole-1,3-dione
CID 818224
5,6-dichloro-2-(4-hydroxyphenyl)isoindole-1,3-dione
CID 691521
5,6-dichloro-2-naphthalen-2-ylisoindole-1,3-dione
CID 683213
2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
CID 2738103
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-hydroxybenzoic acid
CID 151137388
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
N-(3,4-dichlorophenyl)-1,3-dioxo-2-phenylisoindole-5-carboxamide
CID 1350530
5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione
CID 563253
5,6-diacetyl-2-phenylisoindole-1,3-dione;ethane
CID 143934002
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one?
The IUPAC name of 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one (CID 13163058) is 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one?
The canonical SMILES for 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one is O=C1c2cc(Cl)c(Cl)cc2C(=S)N1c1ccccc1.
What is the InChIKey of 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one?
The InChIKey is JSRGWSMUZYRQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NOS/c15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one?
5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one has a molecular weight of 308.19 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 13163058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).