O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate

C15H9NO3S — CID 175000687

IUPACO-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
SMILESO=C1c2ccccc2C(=O)N1OC(=S)c1ccccc1
InChIInChI=1S/C15H9NO3S/c17-13-11-8-4-5-9-12(11)14(18)16(13)19-15(20)10-6-2-1-3-7-10/h1-9H
InChIKeyFRJQFOIFSBTAJG-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.59
Rot. Bonds2

About O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate

O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate (PubChem CID 175000687) has the molecular formula C15H9NO3S and a molecular weight of 283.31 g/mol. Its IUPAC name is O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate.

Molecular Properties

Compound NameO-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
PubChem CID175000687
Molecular FormulaC15H9NO3S
Molecular Weight283.31 g/mol
Exact Mass283.03
IUPAC NameO-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
SMILESO=C1c2ccccc2C(=O)N1OC(=S)c1ccccc1
InChIInChI=1S/C15H9NO3S/c17-13-11-8-4-5-9-12(11)14(18)16(13)19-15(20)10-6-2-1-3-7-10/h1-9H
InChIKeyFRJQFOIFSBTAJG-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylethenoxy)isoindole-1,3-dione
CID 13332656
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322
(1,3-dioxoisoindol-2-yl) 3,5-difluorobenzoate
CID 154719363
(1,3-dioxoisoindol-2-yl) 4-formylbenzoate
CID 155905846
2-aminooxyisoindole-1,3-dione
CID 89054763
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
CID 91726288
(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
CID 132571998
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
2-(5-oxo-5-phenylpentoxy)isoindole-1,3-dione
CID 76853033

Frequently Asked Questions

What is the IUPAC name of O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate?
The IUPAC name of O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate (CID 175000687) is O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate.
What is the SMILES notation for O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate?
The canonical SMILES for O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate is O=C1c2ccccc2C(=O)N1OC(=S)c1ccccc1.
What is the InChIKey of O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate?
The InChIKey is FRJQFOIFSBTAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3S/c17-13-11-8-4-5-9-12(11)14(18)16(13)19-15(20)10-6-2-1-3-7-10/h1-9H.
What are the key properties of O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate?
O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate has a molecular weight of 283.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate is sourced from PubChem (CID 175000687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).