[4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate

C13H12N2O2S2 — CID 163216336

IUPAC[4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(SSc2ccccn2)cc1
InChIInChI=1S/C13H12N2O2S2/c14-13(16)17-9-10-4-6-11(7-5-10)18-19-12-3-1-2-8-15-12/h1-8H,9H2,(H2,14,16)
InChIKeyMUAAONJCZWXFNO-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.48
Rot. Bonds5

About [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate

[4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate (PubChem CID 163216336) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate
PubChem CID163216336
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Name[4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(SSc2ccccn2)cc1
InChIInChI=1S/C13H12N2O2S2/c14-13(16)17-9-10-4-6-11(7-5-10)18-19-12-3-1-2-8-15-12/h1-8H,9H2,(H2,14,16)
InChIKeyMUAAONJCZWXFNO-UHFFFAOYSA-N
XLogP3.48
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate?
The IUPAC name of [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate (CID 163216336) is [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate.
What is the SMILES notation for [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate?
The canonical SMILES for [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate is NC(=O)OCc1ccc(SSc2ccccn2)cc1.
What is the InChIKey of [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate?
The InChIKey is MUAAONJCZWXFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c14-13(16)17-9-10-4-6-11(7-5-10)18-19-12-3-1-2-8-15-12/h1-8H,9H2,(H2,14,16).
What are the key properties of [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate?
[4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate has a molecular weight of 292.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbamate is sourced from PubChem (CID 163216336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).