2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one

C20H21NOS — CID 10064801

IUPAC2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S
InChIInChI=1S/C20H21NOS/c1-12(2)14-10-7-11-15(13(3)4)18(14)21-19(22)16-8-5-6-9-17(16)20(21)23/h5-13H,1-4H3
InChIKeyNLSLEAPXLGIRCU-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.27
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one

2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one (PubChem CID 10064801) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one
PubChem CID10064801
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S
InChIInChI=1S/C20H21NOS/c1-12(2)14-10-7-11-15(13(3)4)18(14)21-19(22)16-8-5-6-9-17(16)20(21)23/h5-13H,1-4H3
InChIKeyNLSLEAPXLGIRCU-UHFFFAOYSA-N
XLogP5.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one (CID 10064801) is 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one?
The InChIKey is NLSLEAPXLGIRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-12(2)14-10-7-11-15(13(3)4)18(14)21-19(22)16-8-5-6-9-17(16)20(21)23/h5-13H,1-4H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one?
2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one has a molecular weight of 323.46 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 10064801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).