2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione

C14H17NO4S — CID 115677521

IUPAC2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSCC(O)CO
InChIInChI=1S/C14H17NO4S/c16-8-10(17)9-20-7-3-6-15-13(18)11-4-1-2-5-12(11)14(15)19/h1-2,4-5,10,16-17H,3,6-9H2
InChIKeyRQXSYUQKRCRDKI-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.76
Rot. Bonds7

About 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione

2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione (PubChem CID 115677521) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione
PubChem CID115677521
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSCC(O)CO
InChIInChI=1S/C14H17NO4S/c16-8-10(17)9-20-7-3-6-15-13(18)11-4-1-2-5-12(11)14(15)19/h1-2,4-5,10,16-17H,3,6-9H2
InChIKeyRQXSYUQKRCRDKI-UHFFFAOYSA-N
XLogP0.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione (CID 115677521) is 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCSCC(O)CO.
What is the InChIKey of 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione?
The InChIKey is RQXSYUQKRCRDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-8-10(17)9-20-7-3-6-15-13(18)11-4-1-2-5-12(11)14(15)19/h1-2,4-5,10,16-17H,3,6-9H2.
What are the key properties of 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione?
2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione has a molecular weight of 295.36 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydroxypropylsulfanyl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 115677521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).