methyl 4-acetylsulfanylbutanoate

C7H12O3S — CID 155168831

IUPACmethyl 4-acetylsulfanylbutanoate
SMILESCOC(=O)CCCSC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)11-5-3-4-7(9)10-2/h3-5H2,1-2H3
InChIKeyIIMIVMUDHJTYNR-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds4

About methyl 4-acetylsulfanylbutanoate

methyl 4-acetylsulfanylbutanoate (PubChem CID 155168831) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 4-acetylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanylbutanoate
PubChem CID155168831
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 4-acetylsulfanylbutanoate
SMILESCOC(=O)CCCSC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)11-5-3-4-7(9)10-2/h3-5H2,1-2H3
InChIKeyIIMIVMUDHJTYNR-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanylbutanoate?
The IUPAC name of methyl 4-acetylsulfanylbutanoate (CID 155168831) is methyl 4-acetylsulfanylbutanoate.
What is the SMILES notation for methyl 4-acetylsulfanylbutanoate?
The canonical SMILES for methyl 4-acetylsulfanylbutanoate is COC(=O)CCCSC(C)=O.
What is the InChIKey of methyl 4-acetylsulfanylbutanoate?
The InChIKey is IIMIVMUDHJTYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)11-5-3-4-7(9)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-acetylsulfanylbutanoate?
methyl 4-acetylsulfanylbutanoate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanylbutanoate is sourced from PubChem (CID 155168831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).