methyl 4-acetylsulfanyl-3,3-dimethylbutanoate

C9H16O3S — CID 15289612

IUPACmethyl 4-acetylsulfanyl-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)CSC(C)=O
InChIInChI=1S/C9H16O3S/c1-7(10)13-6-9(2,3)5-8(11)12-4/h5-6H2,1-4H3
InChIKeyAWPXPLDZCAMHOH-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.86
Rot. Bonds4

About methyl 4-acetylsulfanyl-3,3-dimethylbutanoate

methyl 4-acetylsulfanyl-3,3-dimethylbutanoate (PubChem CID 15289612) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 4-acetylsulfanyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanyl-3,3-dimethylbutanoate
PubChem CID15289612
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-acetylsulfanyl-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)CSC(C)=O
InChIInChI=1S/C9H16O3S/c1-7(10)13-6-9(2,3)5-8(11)12-4/h5-6H2,1-4H3
InChIKeyAWPXPLDZCAMHOH-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.86
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 methyl 4-acetylsulfanyl-3,3-dimethylbutanoate?
The IUPAC name of methyl 4-acetylsulfanyl-3,3-dimethylbutanoate (CID 15289612) is methyl 4-acetylsulfanyl-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-acetylsulfanyl-3,3-dimethylbutanoate?
The canonical SMILES for methyl 4-acetylsulfanyl-3,3-dimethylbutanoate is COC(=O)CC(C)(C)CSC(C)=O.
What is the InChIKey of methyl 4-acetylsulfanyl-3,3-dimethylbutanoate?
The InChIKey is AWPXPLDZCAMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(10)13-6-9(2,3)5-8(11)12-4/h5-6H2,1-4H3.
What are the key properties of methyl 4-acetylsulfanyl-3,3-dimethylbutanoate?
methyl 4-acetylsulfanyl-3,3-dimethylbutanoate has a molecular weight of 204.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanyl-3,3-dimethylbutanoate is sourced from PubChem (CID 15289612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).