S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate

C13H24O3S — CID 123292360

IUPACS-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate
SMILESCC(=O)SCCC(C)(C)OCCC(C)(C)C=O
InChIInChI=1S/C13H24O3S/c1-11(15)17-9-7-13(4,5)16-8-6-12(2,3)10-14/h10H,6-9H2,1-5H3
InChIKeyYHWLZHKSLSOATM-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.07
Rot. Bonds8

About S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate

S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate (PubChem CID 123292360) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate
PubChem CID123292360
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC NameS-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate
SMILESCC(=O)SCCC(C)(C)OCCC(C)(C)C=O
InChIInChI=1S/C13H24O3S/c1-11(15)17-9-7-13(4,5)16-8-6-12(2,3)10-14/h10H,6-9H2,1-5H3
InChIKeyYHWLZHKSLSOATM-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(2-oxoethylsulfanylmethyl)thiolane-3-carboxylate
CID 57320420
S-(2-methoxyethyl) 4-cyclobutyloxy-2,2-dimethylbutanethioate
CID 89371196
S-(2-methoxyethyl) 4-methoxy-2,2-dimethylbutanethioate
CID 89371208
S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate
CID 89371235
S-(2-methoxyethyl) 4-(2,2-dimethylpropoxy)-2,2-dimethylbutanethioate
CID 89371247
S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
CID 89371270
S-(2-methoxyethyl) 4-(2,2-dimethylcyclopropyl)oxy-2,2-dimethylbutanethioate
CID 89371272
S-(2-methoxyethyl) 4-ethoxy-2,2-dimethylbutanethioate
CID 89371282
S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate
CID 89371306
2-[3-(3,3-Dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde
CID 90785593
2-[3-Methyl-3-(2-methylpropoxy)butyl]sulfanylbutanedial
CID 122462108
2,2-Dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal
CID 123533430

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate?
The IUPAC name of S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate (CID 123292360) is S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate.
What is the SMILES notation for S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate?
The canonical SMILES for S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate is CC(=O)SCCC(C)(C)OCCC(C)(C)C=O.
What is the InChIKey of S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate?
The InChIKey is YHWLZHKSLSOATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-11(15)17-9-7-13(4,5)16-8-6-12(2,3)10-14/h10H,6-9H2,1-5H3.
What are the key properties of S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate?
S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate has a molecular weight of 260.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate is sourced from PubChem (CID 123292360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).