2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde

C13H26O2S — CID 90785593

IUPAC2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde
SMILESCC(C)(C)CCOC(C)(C)CCSCC=O
InChIInChI=1S/C13H26O2S/c1-12(2,3)6-9-15-13(4,5)7-10-16-11-8-14/h8H,6-7,9-11H2,1-5H3
InChIKeyOSQHWKRDFZJEMO-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.54
Rot. Bonds8

About 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde

2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde (PubChem CID 90785593) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde
PubChem CID90785593
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde
SMILESCC(C)(C)CCOC(C)(C)CCSCC=O
InChIInChI=1S/C13H26O2S/c1-12(2,3)6-9-15-13(4,5)7-10-16-11-8-14/h8H,6-7,9-11H2,1-5H3
InChIKeyOSQHWKRDFZJEMO-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
CID 89371270
1-[4-[3-(3,3-Dimethylbutoxy)-3-methylbutyl]sulfanyl-2-methylbutan-2-yl]oxy-3,3-dimethylbutane
CID 89812090
2-[3-Methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde
CID 90773303
S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
CID 118567749
S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate
CID 123198674
S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate
CID 123292360
S-[2-methyl-4-(2-methyl-1-sulfanylbutan-2-yl)oxybutan-2-yl] ethanethioate
CID 123322672
S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate
CID 137402307
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate
CID 169313003

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde?
The IUPAC name of 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde (CID 90785593) is 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde.
What is the SMILES notation for 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde?
The canonical SMILES for 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde is CC(C)(C)CCOC(C)(C)CCSCC=O.
What is the InChIKey of 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde?
The InChIKey is OSQHWKRDFZJEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-12(2,3)6-9-15-13(4,5)7-10-16-11-8-14/h8H,6-7,9-11H2,1-5H3.
What are the key properties of 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde?
2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde has a molecular weight of 246.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde is sourced from PubChem (CID 90785593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).