(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate

C16H14N2O6S2 — CID 155484814

IUPAC(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1COC[C@H]1SSc1ccccn1
InChIInChI=1S/C16H14N2O6S2/c19-16(23-12-6-4-11(5-7-12)18(20)21)24-13-9-22-10-14(13)25-26-15-3-1-2-8-17-15/h1-8,13-14H,9-10H2/t13-,14-/m1/s1
InChIKeyODKDXSRCJGBIAJ-ZIAGYGMSSA-N
MW394.43 g/mol
LogP3.71
Rot. Bonds6

About (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate

(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate (PubChem CID 155484814) has the molecular formula C16H14N2O6S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate
PubChem CID155484814
Molecular FormulaC16H14N2O6S2
Molecular Weight394.43 g/mol
Exact Mass394.03
IUPAC Name(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1COC[C@H]1SSc1ccccn1
InChIInChI=1S/C16H14N2O6S2/c19-16(23-12-6-4-11(5-7-12)18(20)21)24-13-9-22-10-14(13)25-26-15-3-1-2-8-17-15/h1-8,13-14H,9-10H2/t13-,14-/m1/s1
InChIKeyODKDXSRCJGBIAJ-ZIAGYGMSSA-N
XLogP3.71
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate
CID 155484740
(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate
CID 155484727
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
CID 75586931
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
CID 155574682
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate
CID 172715272
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
CID 175053604
[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 122212294

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate?
The IUPAC name of (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate (CID 155484814) is (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate.
What is the SMILES notation for (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate?
The canonical SMILES for (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1COC[C@H]1SSc1ccccn1.
What is the InChIKey of (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate?
The InChIKey is ODKDXSRCJGBIAJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H14N2O6S2/c19-16(23-12-6-4-11(5-7-12)18(20)21)24-13-9-22-10-14(13)25-26-15-3-1-2-8-17-15/h1-8,13-14H,9-10H2/t13-,14-/m1/s1.
What are the key properties of (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate?
(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate has a molecular weight of 394.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate is sourced from PubChem (CID 155484814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).