[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate

C16H18N2O4S2 — CID 132553254

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate
SMILESO=C1c2ccccc2C(=O)N1CC(O)CSC(=S)N1CCOCC1
InChIInChI=1S/C16H18N2O4S2/c19-11(10-24-16(23)17-5-7-22-8-6-17)9-18-14(20)12-3-1-2-4-13(12)15(18)21/h1-4,11,19H,5-10H2
InChIKeyBKHMJXNBXPQAOU-UHFFFAOYSA-N
MW366.46 g/mol
LogP0.99
Rot. Bonds4

About [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate

[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate (PubChem CID 132553254) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate
PubChem CID132553254
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate
SMILESO=C1c2ccccc2C(=O)N1CC(O)CSC(=S)N1CCOCC1
InChIInChI=1S/C16H18N2O4S2/c19-11(10-24-16(23)17-5-7-22-8-6-17)9-18-14(20)12-3-1-2-4-13(12)15(18)21/h1-4,11,19H,5-10H2
InChIKeyBKHMJXNBXPQAOU-UHFFFAOYSA-N
XLogP0.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate (CID 132553254) is [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate is O=C1c2ccccc2C(=O)N1CC(O)CSC(=S)N1CCOCC1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate?
The InChIKey is BKHMJXNBXPQAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c19-11(10-24-16(23)17-5-7-22-8-6-17)9-18-14(20)12-3-1-2-4-13(12)15(18)21/h1-4,11,19H,5-10H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate?
[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate has a molecular weight of 366.46 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl] morpholine-4-carbodithioate is sourced from PubChem (CID 132553254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).