S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate

C13H26O3S — CID 123198674

IUPACS-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate
SMILESCOC(C)(C)CCOC(C)(C)CCSC(C)=O
InChIInChI=1S/C13H26O3S/c1-11(14)17-10-8-13(4,5)16-9-7-12(2,3)15-6/h7-10H2,1-6H3
InChIKeyHIPZQGRYGNJBRW-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.27
Rot. Bonds8

About S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate

S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate (PubChem CID 123198674) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate
PubChem CID123198674
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC NameS-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate
SMILESCOC(C)(C)CCOC(C)(C)CCSC(C)=O
InChIInChI=1S/C13H26O3S/c1-11(14)17-10-8-13(4,5)16-9-7-12(2,3)15-6/h7-10H2,1-6H3
InChIKeyHIPZQGRYGNJBRW-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyraldehyde di-t-butyl thioacetal
CID 129804305
S-[3-(3-methylbutoxy)propyl] ethanethioate
CID 88961294
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate
CID 88981279
1-Tert-butylsulfanyl-3,3-dimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxybutane
CID 89031910
S-[3-(3-methylbutoxy)butyl] ethanethioate
CID 89360902
S-(2-methoxyethyl) 2-butoxy-2-methylpropanethioate
CID 89371191
S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
CID 89371270
2-[3-Methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde
CID 90773303
2-[3-(3,3-Dimethylbutoxy)-3-methylbutyl]sulfanylacetaldehyde
CID 90785593
[2-Methyl-4-(2-methylbutan-2-yloxy)butan-2-yl] 2-methylsulfanylacetate
CID 91537600
S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
CID 118567749
S-[2-(3-methylbutoxy)ethyl] ethanethioate
CID 118885501

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate?
The IUPAC name of S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate (CID 123198674) is S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate.
What is the SMILES notation for S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate?
The canonical SMILES for S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate is COC(C)(C)CCOC(C)(C)CCSC(C)=O.
What is the InChIKey of S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate?
The InChIKey is HIPZQGRYGNJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-11(14)17-10-8-13(4,5)16-9-7-12(2,3)15-6/h7-10H2,1-6H3.
What are the key properties of S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate?
S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate has a molecular weight of 262.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] ethanethioate is sourced from PubChem (CID 123198674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).