2-(pyridin-2-yldisulfanyl)but-3-en-1-ol

C9H11NOS2 — CID 44604024

IUPAC2-(pyridin-2-yldisulfanyl)but-3-en-1-ol
SMILESC=CC(CO)SSc1ccccn1
InChIInChI=1S/C9H11NOS2/c1-2-8(7-11)12-13-9-5-3-4-6-10-9/h2-6,8,11H,1,7H2
InChIKeyFDCLHDMQSTUMCE-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.37
Rot. Bonds5

About 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol

2-(pyridin-2-yldisulfanyl)but-3-en-1-ol (PubChem CID 44604024) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-(pyridin-2-yldisulfanyl)but-3-en-1-ol
PubChem CID44604024
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name2-(pyridin-2-yldisulfanyl)but-3-en-1-ol
SMILESC=CC(CO)SSc1ccccn1
InChIInChI=1S/C9H11NOS2/c1-2-8(7-11)12-13-9-5-3-4-6-10-9/h2-6,8,11H,1,7H2
InChIKeyFDCLHDMQSTUMCE-UHFFFAOYSA-N
XLogP2.37
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxane-3,4,5-triol
CID 102163260
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide
CID 102410804
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
2-(but-3-enyldisulfanyl)pyridine
CID 89193061
6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane
CID 143686040
(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol
CID 69497472
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
2-(pyridin-2-ylhexasulfanyl)pyridine
CID 87930543
2-(pyridin-2-yldisulfanyl)pentanoic acid
CID 87433027
2-(pyridin-2-yldisulfanyl)propyl carbamate
CID 141443220

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol?
The IUPAC name of 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol (CID 44604024) is 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol.
What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol?
The canonical SMILES for 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol is C=CC(CO)SSc1ccccn1.
What is the InChIKey of 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol?
The InChIKey is FDCLHDMQSTUMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c1-2-8(7-11)12-13-9-5-3-4-6-10-9/h2-6,8,11H,1,7H2.
What are the key properties of 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol?
2-(pyridin-2-yldisulfanyl)but-3-en-1-ol has a molecular weight of 213.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-yldisulfanyl)but-3-en-1-ol is sourced from PubChem (CID 44604024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).