3-(2-methylpropanoylsulfanyl)hexyl acetate

C12H22O3S — CID 18941857

IUPAC3-(2-methylpropanoylsulfanyl)hexyl acetate
SMILESCCCC(CCOC(C)=O)SC(=O)C(C)C
InChIInChI=1S/C12H22O3S/c1-5-6-11(7-8-15-10(4)13)16-12(14)9(2)3/h9,11H,5-8H2,1-4H3
InChIKeyFVLBJANCERKHRH-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.02
Rot. Bonds7

About 3-(2-methylpropanoylsulfanyl)hexyl acetate

3-(2-methylpropanoylsulfanyl)hexyl acetate (PubChem CID 18941857) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-(2-methylpropanoylsulfanyl)hexyl acetate.

Molecular Properties

Compound Name3-(2-methylpropanoylsulfanyl)hexyl acetate
PubChem CID18941857
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-(2-methylpropanoylsulfanyl)hexyl acetate
SMILESCCCC(CCOC(C)=O)SC(=O)C(C)C
InChIInChI=1S/C12H22O3S/c1-5-6-11(7-8-15-10(4)13)16-12(14)9(2)3/h9,11H,5-8H2,1-4H3
InChIKeyFVLBJANCERKHRH-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.02
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

3-sulfanylhexyl acetate
CID 518810
heptane;3-methylbutyl acetate
CID 89407384
ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373
3-formylhexyl acetate
CID 88900072
3-methylbutyl acetate;oxophosphanium
CID 159706016
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
butan-1-ol;3-methylbutyl acetate
CID 159919407
3-methylsulfanylhexyl 4-oxopentanoate
CID 175298420
ethyl acetate;tris(2-methylpentane)
CID 173095703
ethyl 1-methoxyhexan-3-ylsulfanylformate
CID 87129548
1-acetyloxyhexane-3-sulfinate
CID 175536819
propyl acetate;hydrate
CID 122690555

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoylsulfanyl)hexyl acetate?
The IUPAC name of 3-(2-methylpropanoylsulfanyl)hexyl acetate (CID 18941857) is 3-(2-methylpropanoylsulfanyl)hexyl acetate.
What is the SMILES notation for 3-(2-methylpropanoylsulfanyl)hexyl acetate?
The canonical SMILES for 3-(2-methylpropanoylsulfanyl)hexyl acetate is CCCC(CCOC(C)=O)SC(=O)C(C)C.
What is the InChIKey of 3-(2-methylpropanoylsulfanyl)hexyl acetate?
The InChIKey is FVLBJANCERKHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-5-6-11(7-8-15-10(4)13)16-12(14)9(2)3/h9,11H,5-8H2,1-4H3.
What are the key properties of 3-(2-methylpropanoylsulfanyl)hexyl acetate?
3-(2-methylpropanoylsulfanyl)hexyl acetate has a molecular weight of 246.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoylsulfanyl)hexyl acetate is sourced from PubChem (CID 18941857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).