methyl (1,3-dioxoisoindol-2-yl)sulfanylformate

C10H7NO4S — CID 13367326

IUPACmethyl (1,3-dioxoisoindol-2-yl)sulfanylformate
SMILESCOC(=O)SN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C10H7NO4S/c1-15-10(14)16-11-8(12)6-4-2-3-5-7(6)9(11)13/h2-5H,1H3
InChIKeyXGTQYRDHOWCMIA-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.70
Rot. Bonds1

About methyl (1,3-dioxoisoindol-2-yl)sulfanylformate

methyl (1,3-dioxoisoindol-2-yl)sulfanylformate (PubChem CID 13367326) has the molecular formula C10H7NO4S and a molecular weight of 237.24 g/mol. Its IUPAC name is methyl (1,3-dioxoisoindol-2-yl)sulfanylformate.

Molecular Properties

Compound Namemethyl (1,3-dioxoisoindol-2-yl)sulfanylformate
PubChem CID13367326
Molecular FormulaC10H7NO4S
Molecular Weight237.24 g/mol
Exact Mass237.01
IUPAC Namemethyl (1,3-dioxoisoindol-2-yl)sulfanylformate
SMILESCOC(=O)SN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C10H7NO4S/c1-15-10(14)16-11-8(12)6-4-2-3-5-7(6)9(11)13/h2-5H,1H3
InChIKeyXGTQYRDHOWCMIA-UHFFFAOYSA-N
XLogP1.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1,3-dioxoisoindol-2-yl)sulfanylformate?
The IUPAC name of methyl (1,3-dioxoisoindol-2-yl)sulfanylformate (CID 13367326) is methyl (1,3-dioxoisoindol-2-yl)sulfanylformate.
What is the SMILES notation for methyl (1,3-dioxoisoindol-2-yl)sulfanylformate?
The canonical SMILES for methyl (1,3-dioxoisoindol-2-yl)sulfanylformate is COC(=O)SN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (1,3-dioxoisoindol-2-yl)sulfanylformate?
The InChIKey is XGTQYRDHOWCMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4S/c1-15-10(14)16-11-8(12)6-4-2-3-5-7(6)9(11)13/h2-5H,1H3.
What are the key properties of methyl (1,3-dioxoisoindol-2-yl)sulfanylformate?
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate has a molecular weight of 237.24 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1,3-dioxoisoindol-2-yl)sulfanylformate is sourced from PubChem (CID 13367326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).