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

C14H26O3S2 — CID 118567749

IUPACS-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
SMILESCC(=O)SCCC(C)(C)OCCC(C)(C)SC(C)=O
InChIInChI=1S/C14H26O3S2/c1-11(15)18-10-8-13(3,4)17-9-7-14(5,6)19-12(2)16/h7-10H2,1-6H3
InChIKeyHYCPUWDVXXFBPK-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.90
Rot. Bonds8

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

S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate (PubChem CID 118567749) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
PubChem CID118567749
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC NameS-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
SMILESCC(=O)SCCC(C)(C)OCCC(C)(C)SC(C)=O
InChIInChI=1S/C14H26O3S2/c1-11(15)18-10-8-13(3,4)17-9-7-14(5,6)19-12(2)16/h7-10H2,1-6H3
InChIKeyHYCPUWDVXXFBPK-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate?
The IUPAC name of S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate (CID 118567749) is S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate.
What is the SMILES notation for S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate?
The canonical SMILES for S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate is CC(=O)SCCC(C)(C)OCCC(C)(C)SC(C)=O.
What is the InChIKey of S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate?
The InChIKey is HYCPUWDVXXFBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-11(15)18-10-8-13(3,4)17-9-7-14(5,6)19-12(2)16/h7-10H2,1-6H3.
What are the key properties of S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate?
S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate has a molecular weight of 306.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate is sourced from PubChem (CID 118567749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).