2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

C16H19NO6S — CID 14727662

IUPAC2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO6S/c1-2-24-16-11(13(20)12(19)10(7-18)23-16)17-14(21)8-5-3-4-6-9(8)15(17)22/h3-6,10-13,16,18-20H,2,7H2,1H3/t10-,11-,12-,13-,16+/m1/s1
InChIKeyCRCVQBKFARVQFE-ZPFNRVMVSA-N
MW353.40 g/mol
LogP-0.16
Rot. Bonds4

About 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 14727662) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID14727662
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO6S/c1-2-24-16-11(13(20)12(19)10(7-18)23-16)17-14(21)8-5-3-4-6-9(8)15(17)22/h3-6,10-13,16,18-20H,2,7H2,1H3/t10-,11-,12-,13-,16+/m1/s1
InChIKeyCRCVQBKFARVQFE-ZPFNRVMVSA-N
XLogP-0.16
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 14727662) is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is CRCVQBKFARVQFE-ZPFNRVMVSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-2-24-16-11(13(20)12(19)10(7-18)23-16)17-14(21)8-5-3-4-6-9(8)15(17)22/h3-6,10-13,16,18-20H,2,7H2,1H3/t10-,11-,12-,13-,16+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 353.40 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 14727662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).