3-acetylsulfanylhexyl acetate

C10H18O3S — CID 2733977

IUPAC3-acetylsulfanylhexyl acetate
SMILESCCCC(CCOC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3
InChIKeyGSJSVAFGVJLTNQ-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.39
Rot. Bonds6

About 3-acetylsulfanylhexyl acetate

3-acetylsulfanylhexyl acetate (PubChem CID 2733977) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-acetylsulfanylhexyl acetate.

Molecular Properties

Compound Name3-acetylsulfanylhexyl acetate
PubChem CID2733977
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name3-acetylsulfanylhexyl acetate
SMILESCCCC(CCOC(C)=O)SC(C)=O
InChIInChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3
InChIKeyGSJSVAFGVJLTNQ-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanylhexyl acetate?
The IUPAC name of 3-acetylsulfanylhexyl acetate (CID 2733977) is 3-acetylsulfanylhexyl acetate.
What is the SMILES notation for 3-acetylsulfanylhexyl acetate?
The canonical SMILES for 3-acetylsulfanylhexyl acetate is CCCC(CCOC(C)=O)SC(C)=O.
What is the InChIKey of 3-acetylsulfanylhexyl acetate?
The InChIKey is GSJSVAFGVJLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3.
What are the key properties of 3-acetylsulfanylhexyl acetate?
3-acetylsulfanylhexyl acetate has a molecular weight of 218.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanylhexyl acetate is sourced from PubChem (CID 2733977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).