[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate

C14H12N2O5S2 — CID 175053604

IUPAC[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
SMILESO=C(O)OC(CSSc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S2/c17-14(18)21-12(9-22-23-13-3-1-2-8-15-13)10-4-6-11(7-5-10)16(19)20/h1-8,12H,9H2,(H,17,18)
InChIKeyXMYPFYIRYVCZHN-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.17
Rot. Bonds7

About [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate

[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate (PubChem CID 175053604) has the molecular formula C14H12N2O5S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
PubChem CID175053604
Molecular FormulaC14H12N2O5S2
Molecular Weight352.39 g/mol
Exact Mass352.02
IUPAC Name[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
SMILESO=C(O)OC(CSSc1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S2/c17-14(18)21-12(9-22-23-13-3-1-2-8-15-13)10-4-6-11(7-5-10)16(19)20/h1-8,12H,9H2,(H,17,18)
InChIKeyXMYPFYIRYVCZHN-UHFFFAOYSA-N
XLogP4.17
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
CID 101264509
[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
CID 178081845
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331
(2S)-N-[2-(4-nitrophenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
CID 97030696
(4-nitrophenyl) [(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclopentyl] carbonate
CID 155484740
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
(4-nitrophenyl) [(1S,2S)-2-(pyridin-2-yldisulfanyl)cycloheptyl] carbonate
CID 155484727
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
CID 2817767
2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
CID 155574682

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate?
The IUPAC name of [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate (CID 175053604) is [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate.
What is the SMILES notation for [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate?
The canonical SMILES for [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate is O=C(O)OC(CSSc1ccccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate?
The InChIKey is XMYPFYIRYVCZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S2/c17-14(18)21-12(9-22-23-13-3-1-2-8-15-13)10-4-6-11(7-5-10)16(19)20/h1-8,12H,9H2,(H,17,18).
What are the key properties of [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate?
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate has a molecular weight of 352.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate is sourced from PubChem (CID 175053604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).