4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one

C9H5Cl3N2OS — CID 22346042

IUPAC4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one
SMILES[H]/N=C1/c2c(Cl)c(Cl)c(C)c(Cl)c2C(=O)N1S
InChIInChI=1S/C9H5Cl3N2OS/c1-2-5(10)4-3(7(12)6(2)11)8(13)14(16)9(4)15/h13,16H,1H3/b13-8-
InChIKeyOJWGEJINLKFNGO-JYRVWZFOSA-N
MW295.58 g/mol
LogP3.58
Rot. Bonds

About 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one

4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one (PubChem CID 22346042) has the molecular formula C9H5Cl3N2OS and a molecular weight of 295.58 g/mol. Its IUPAC name is 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one.

Molecular Properties

Compound Name4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one
PubChem CID22346042
Molecular FormulaC9H5Cl3N2OS
Molecular Weight295.58 g/mol
Exact Mass293.92
IUPAC Name4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one
SMILES[H]/N=C1/c2c(Cl)c(Cl)c(C)c(Cl)c2C(=O)N1S
InChIInChI=1S/C9H5Cl3N2OS/c1-2-5(10)4-3(7(12)6(2)11)8(13)14(16)9(4)15/h13,16H,1H3/b13-8-
InChIKeyOJWGEJINLKFNGO-JYRVWZFOSA-N
XLogP3.58
TPSA44.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one?
The IUPAC name of 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one (CID 22346042) is 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one.
What is the SMILES notation for 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one?
The canonical SMILES for 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one is [H]/N=C1/c2c(Cl)c(Cl)c(C)c(Cl)c2C(=O)N1S.
What is the InChIKey of 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one?
The InChIKey is OJWGEJINLKFNGO-JYRVWZFOSA-N. The full InChI is InChI=1S/C9H5Cl3N2OS/c1-2-5(10)4-3(7(12)6(2)11)8(13)14(16)9(4)15/h13,16H,1H3/b13-8-.
What are the key properties of 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one?
4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one has a molecular weight of 295.58 g/mol, XLogP of 3.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-3-imino-6-methyl-2-sulfanylisoindol-1-one is sourced from PubChem (CID 22346042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).