3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal

C16H25NO2S2 — CID 156791261

IUPAC3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal
SMILESCC(C)(CCOC(C)(C)CC=O)CSSc1ccccn1
InChIInChI=1S/C16H25NO2S2/c1-15(2,9-12-19-16(3,4)8-11-18)13-20-21-14-7-5-6-10-17-14/h5-7,10-11H,8-9,12-13H2,1-4H3
InChIKeyRXPMNKJBEIYUAC-UHFFFAOYSA-N
MW327.51 g/mol
LogP4.62
Rot. Bonds10

About 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal

3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal (PubChem CID 156791261) has the molecular formula C16H25NO2S2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal.

Molecular Properties

Compound Name3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal
PubChem CID156791261
Molecular FormulaC16H25NO2S2
Molecular Weight327.51 g/mol
Exact Mass327.13
IUPAC Name3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal
SMILESCC(C)(CCOC(C)(C)CC=O)CSSc1ccccn1
InChIInChI=1S/C16H25NO2S2/c1-15(2,9-12-19-16(3,4)8-11-18)13-20-21-14-7-5-6-10-17-14/h5-7,10-11H,8-9,12-13H2,1-4H3
InChIKeyRXPMNKJBEIYUAC-UHFFFAOYSA-N
XLogP4.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 121265091
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 123332520
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
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide
CID 20679404
[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
CID 143394194
N-[3-methyl-3-[3-methyl-3-[2-(4-propyltriazol-1-yl)ethoxy]butoxy]butyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 129141605
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
2-(2,2-dimethylpropylsulfanyl)pyridine
CID 20674343
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal?
The IUPAC name of 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal (CID 156791261) is 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal.
What is the SMILES notation for 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal?
The canonical SMILES for 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal is CC(C)(CCOC(C)(C)CC=O)CSSc1ccccn1.
What is the InChIKey of 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal?
The InChIKey is RXPMNKJBEIYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S2/c1-15(2,9-12-19-16(3,4)8-11-18)13-20-21-14-7-5-6-10-17-14/h5-7,10-11H,8-9,12-13H2,1-4H3.
What are the key properties of 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal?
3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal has a molecular weight of 327.51 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal is sourced from PubChem (CID 156791261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).