(3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol

C14H16N2O6S2 — CID 102110343

IUPAC(3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol
SMILESO=[N+]([O-])[C@@H]1[C@@H](c2ccc([C@@H]3SC[C@@H](O)[C@H]3[N+](=O)[O-])cc2)SC[C@@H]1O
InChIInChI=1S/C14H16N2O6S2/c17-9-5-23-13(11(9)15(19)20)7-1-2-8(4-3-7)14-12(16(21)22)10(18)6-24-14/h1-4,9-14,17-18H,5-6H2/t9-,10+,11-,12+,13+,14-
InChIKeyISBXQCBRSUGRIT-QSWPVVRKSA-N
MW372.42 g/mol
LogP1.27
Rot. Bonds4

About (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol

(3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol (PubChem CID 102110343) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol
PubChem CID102110343
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Name(3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol
SMILESO=[N+]([O-])[C@@H]1[C@@H](c2ccc([C@@H]3SC[C@@H](O)[C@H]3[N+](=O)[O-])cc2)SC[C@@H]1O
InChIInChI=1S/C14H16N2O6S2/c17-9-5-23-13(11(9)15(19)20)7-1-2-8(4-3-7)14-12(16(21)22)10(18)6-24-14/h1-4,9-14,17-18H,5-6H2/t9-,10+,11-,12+,13+,14-
InChIKeyISBXQCBRSUGRIT-QSWPVVRKSA-N
XLogP1.27
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol?
The IUPAC name of (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol (CID 102110343) is (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol.
What is the SMILES notation for (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol?
The canonical SMILES for (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol is O=[N+]([O-])[C@@H]1[C@@H](c2ccc([C@@H]3SC[C@@H](O)[C@H]3[N+](=O)[O-])cc2)SC[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol?
The InChIKey is ISBXQCBRSUGRIT-QSWPVVRKSA-N. The full InChI is InChI=1S/C14H16N2O6S2/c17-9-5-23-13(11(9)15(19)20)7-1-2-8(4-3-7)14-12(16(21)22)10(18)6-24-14/h1-4,9-14,17-18H,5-6H2/t9-,10+,11-,12+,13+,14-.
What are the key properties of (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol?
(3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol has a molecular weight of 372.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[4-[(2R,3S,4R)-4-hydroxy-3-nitrothiolan-2-yl]phenyl]-4-nitrothiolan-3-ol is sourced from PubChem (CID 102110343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).