(3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one

C15H10ClNOS — CID 6177532

IUPAC(3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one
SMILESO=C1N/C(=C/Sc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C15H10ClNOS/c16-10-5-7-11(8-6-10)19-9-14-12-3-1-2-4-13(12)15(18)17-14/h1-9H,(H,17,18)/b14-9+
InChIKeyAECRWZOFMGXNHM-NTEUORMPSA-N
MW287.77 g/mol
LogP4.17
Rot. Bonds2

About (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one

(3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one (PubChem CID 6177532) has the molecular formula C15H10ClNOS and a molecular weight of 287.77 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one
PubChem CID6177532
Molecular FormulaC15H10ClNOS
Molecular Weight287.77 g/mol
Exact Mass287.02
IUPAC Name(3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one
SMILESO=C1N/C(=C/Sc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C15H10ClNOS/c16-10-5-7-11(8-6-10)19-9-14-12-3-1-2-4-13(12)15(18)17-14/h1-9H,(H,17,18)/b14-9+
InChIKeyAECRWZOFMGXNHM-NTEUORMPSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one (CID 6177532) is (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one is O=C1N/C(=C/Sc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one?
The InChIKey is AECRWZOFMGXNHM-NTEUORMPSA-N. The full InChI is InChI=1S/C15H10ClNOS/c16-10-5-7-11(8-6-10)19-9-14-12-3-1-2-4-13(12)15(18)17-14/h1-9H,(H,17,18)/b14-9+.
What are the key properties of (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one?
(3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one has a molecular weight of 287.77 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)sulfanylmethylidene]isoindol-1-one is sourced from PubChem (CID 6177532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).