2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate

C15H25NOS3 — CID 157392300

IUPAC2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
SMILESCC(=O)SC(C)(C)C.CC(C)(C)SSc1ccccn1
InChIInChI=1S/C9H13NS2.C6H12OS/c1-9(2,3)12-11-8-6-4-5-7-10-8;1-5(7)8-6(2,3)4/h4-7H,1-3H3;1-4H3
InChIKeyBMDMMFRAKMROBP-UHFFFAOYSA-N
MW331.57 g/mol
LogP5.68
Rot. Bonds2

About 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate

2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate (PubChem CID 157392300) has the molecular formula C15H25NOS3 and a molecular weight of 331.57 g/mol. Its IUPAC name is 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate.

Molecular Properties

Compound Name2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
PubChem CID157392300
Molecular FormulaC15H25NOS3
Molecular Weight331.57 g/mol
Exact Mass331.11
IUPAC Name2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
SMILESCC(=O)SC(C)(C)C.CC(C)(C)SSc1ccccn1
InChIInChI=1S/C9H13NS2.C6H12OS/c1-9(2,3)12-11-8-6-4-5-7-10-8;1-5(7)8-6(2,3)4/h4-7H,1-3H3;1-4H3
InChIKeyBMDMMFRAKMROBP-UHFFFAOYSA-N
XLogP5.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-yldisulfanyl)pyridine
CID 88916521
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid
CID 118341991
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
CID 158904952
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
2-amino-2-(pyridin-2-yldisulfanyl)-3-sulfanylpropanoic acid
CID 134347964
2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one
CID 146565828
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828
ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine
CID 170620086
S-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065
2-(pyridin-2-ylhexasulfanyl)pyridine
CID 87930543

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate?
The IUPAC name of 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate (CID 157392300) is 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate.
What is the SMILES notation for 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate?
The canonical SMILES for 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate is CC(=O)SC(C)(C)C.CC(C)(C)SSc1ccccn1.
What is the InChIKey of 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate?
The InChIKey is BMDMMFRAKMROBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2.C6H12OS/c1-9(2,3)12-11-8-6-4-5-7-10-8;1-5(7)8-6(2,3)4/h4-7H,1-3H3;1-4H3.
What are the key properties of 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate?
2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate has a molecular weight of 331.57 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate is sourced from PubChem (CID 157392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).