acetyl 2-methoxy-3-sulfanylbutanoate

C7H12O4S — CID 175547401

IUPACacetyl 2-methoxy-3-sulfanylbutanoate
SMILESCOC(C(=O)OC(C)=O)C(C)S
InChIInChI=1S/C7H12O4S/c1-4(12)6(10-3)7(9)11-5(2)8/h4,6,12H,1-3H3
InChIKeyQXWIDUDGDYASBC-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.41
Rot. Bonds3

About acetyl 2-methoxy-3-sulfanylbutanoate

acetyl 2-methoxy-3-sulfanylbutanoate (PubChem CID 175547401) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is acetyl 2-methoxy-3-sulfanylbutanoate.

Molecular Properties

Compound Nameacetyl 2-methoxy-3-sulfanylbutanoate
PubChem CID175547401
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameacetyl 2-methoxy-3-sulfanylbutanoate
SMILESCOC(C(=O)OC(C)=O)C(C)S
InChIInChI=1S/C7H12O4S/c1-4(12)6(10-3)7(9)11-5(2)8/h4,6,12H,1-3H3
InChIKeyQXWIDUDGDYASBC-UHFFFAOYSA-N
XLogP0.41
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-methoxy-3-sulfanylbutanoate?
The IUPAC name of acetyl 2-methoxy-3-sulfanylbutanoate (CID 175547401) is acetyl 2-methoxy-3-sulfanylbutanoate.
What is the SMILES notation for acetyl 2-methoxy-3-sulfanylbutanoate?
The canonical SMILES for acetyl 2-methoxy-3-sulfanylbutanoate is COC(C(=O)OC(C)=O)C(C)S.
What is the InChIKey of acetyl 2-methoxy-3-sulfanylbutanoate?
The InChIKey is QXWIDUDGDYASBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4(12)6(10-3)7(9)11-5(2)8/h4,6,12H,1-3H3.
What are the key properties of acetyl 2-methoxy-3-sulfanylbutanoate?
acetyl 2-methoxy-3-sulfanylbutanoate has a molecular weight of 192.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-methoxy-3-sulfanylbutanoate is sourced from PubChem (CID 175547401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).