2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde

C13H24O3S2 — CID 90773303

IUPAC2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde
SMILESCC(C)(CCSCC=O)OCC(C)(C)SCC=O
InChIInChI=1S/C13H24O3S2/c1-12(2,5-8-17-9-6-14)16-11-13(3,4)18-10-7-15/h6-7H,5,8-11H2,1-4H3
InChIKeyBPFVCGJSNDUVCO-UHFFFAOYSA-N
MW292.47 g/mol
LogP2.81
Rot. Bonds11

About 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde

2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde (PubChem CID 90773303) has the molecular formula C13H24O3S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde
PubChem CID90773303
Molecular FormulaC13H24O3S2
Molecular Weight292.47 g/mol
Exact Mass292.12
IUPAC Name2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde
SMILESCC(C)(CCSCC=O)OCC(C)(C)SCC=O
InChIInChI=1S/C13H24O3S2/c1-12(2,5-8-17-9-6-14)16-11-13(3,4)18-10-7-15/h6-7H,5,8-11H2,1-4H3
InChIKeyBPFVCGJSNDUVCO-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779942
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate
CID 88981279
2-[3-(3,3-Dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde
CID 90785593
S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
CID 118567749
S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2,2-dimethylpropanethioate
CID 118964706
S-[2-methyl-2-(2-methyl-2-sulfanylpropoxy)propyl] 2-methylpropanethioate
CID 118964709
S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2,2-dimethylpropanethioate
CID 118964723
S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] propanethioate
CID 118964725
S-[2-methyl-2-(2-sulfanylethoxy)propyl] 2-methylpropanethioate
CID 118964727
S-[2-methyl-1-(2-methyl-1-sulfanylpropan-2-yl)oxypropan-2-yl] 2,2-dimethylpropanethioate
CID 118964728
S-[2-methyl-2-(2-sulfanylethoxy)propyl] propanethioate
CID 118964729
2-[3-Methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial
CID 122462108

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde?
The IUPAC name of 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde (CID 90773303) is 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde.
What is the SMILES notation for 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde?
The canonical SMILES for 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde is CC(C)(CCSCC=O)OCC(C)(C)SCC=O.
What is the InChIKey of 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde?
The InChIKey is BPFVCGJSNDUVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S2/c1-12(2,5-8-17-9-6-14)16-11-13(3,4)18-10-7-15/h6-7H,5,8-11H2,1-4H3.
What are the key properties of 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde?
2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde has a molecular weight of 292.47 g/mol, XLogP of 2.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde is sourced from PubChem (CID 90773303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).