methyl 2-(5-oxohexylsulfanyl)acetate

C9H16O3S — CID 43793928

IUPACmethyl 2-(5-oxohexylsulfanyl)acetate
SMILESCOC(=O)CSCCCCC(C)=O
InChIInChI=1S/C9H16O3S/c1-8(10)5-3-4-6-13-7-9(11)12-2/h3-7H2,1-2H3
InChIKeyHZNCYBVYTGVDCG-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.65
Rot. Bonds7

About methyl 2-(5-oxohexylsulfanyl)acetate

methyl 2-(5-oxohexylsulfanyl)acetate (PubChem CID 43793928) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 2-(5-oxohexylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-oxohexylsulfanyl)acetate
PubChem CID43793928
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 2-(5-oxohexylsulfanyl)acetate
SMILESCOC(=O)CSCCCCC(C)=O
InChIInChI=1S/C9H16O3S/c1-8(10)5-3-4-6-13-7-9(11)12-2/h3-7H2,1-2H3
InChIKeyHZNCYBVYTGVDCG-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-(hexylthio)-, methyl ester
CID 105828
Propanoic acid, 3-(octylthio)-, methyl ester
CID 116776
Methyl 3-(cyclohexylthio)propanoate
CID 21468123
Methyl 6-acetylsulfanylhexanoate
CID 44472838
Methyl 2-(6-fluorohexylsulfanyl)propanoate
CID 87340319
Methyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87341037
Methyl 2-(6-fluorohexylsulfanyl)pentanoate
CID 87341056
Methyl 2-(5-fluorohexylsulfanyl)propanoate
CID 87341111
Methyl 2-(4-fluorohexylsulfanyl)propanoate
CID 87341966
Methyl 2-(5-fluorohexylsulfanyl)pentanoate
CID 87342499
Ethyl 2-hexylsulfanylpropanoate
CID 12820441
S-(2-oxohexan-3-yl) pentanethioate
CID 140159047

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-oxohexylsulfanyl)acetate?
The IUPAC name of methyl 2-(5-oxohexylsulfanyl)acetate (CID 43793928) is methyl 2-(5-oxohexylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(5-oxohexylsulfanyl)acetate?
The canonical SMILES for methyl 2-(5-oxohexylsulfanyl)acetate is COC(=O)CSCCCCC(C)=O.
What is the InChIKey of methyl 2-(5-oxohexylsulfanyl)acetate?
The InChIKey is HZNCYBVYTGVDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(10)5-3-4-6-13-7-9(11)12-2/h3-7H2,1-2H3.
What are the key properties of methyl 2-(5-oxohexylsulfanyl)acetate?
methyl 2-(5-oxohexylsulfanyl)acetate has a molecular weight of 204.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-oxohexylsulfanyl)acetate is sourced from PubChem (CID 43793928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).