tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate

C20H19NO3S — CID 149458366

IUPACtert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=S)cc1
InChIInChI=1S/C20H19NO3S/c1-20(2,3)24-19(23)14-10-8-13(9-11-14)12-21-17(22)15-6-4-5-7-16(15)18(21)25/h4-11H,12H2,1-3H3
InChIKeyYZADWUXMBXIBDS-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate

tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate (PubChem CID 149458366) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate
PubChem CID149458366
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Nametert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=S)cc1
InChIInChI=1S/C20H19NO3S/c1-20(2,3)24-19(23)14-10-8-13(9-11-14)12-21-17(22)15-6-4-5-7-16(15)18(21)25/h4-11H,12H2,1-3H3
InChIKeyYZADWUXMBXIBDS-UHFFFAOYSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
CID 166444706
tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
CID 90179814
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 31701127
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 32677765
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate?
The IUPAC name of tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate (CID 149458366) is tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=S)cc1.
What is the InChIKey of tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate?
The InChIKey is YZADWUXMBXIBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-20(2,3)24-19(23)14-10-8-13(9-11-14)12-21-17(22)15-6-4-5-7-16(15)18(21)25/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate?
tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate has a molecular weight of 353.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 149458366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).