methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate

C10H16O4S — CID 134423935

IUPACmethyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
SMILESCOC(=O)C1CCC(CSC(C)=O)OC1
InChIInChI=1S/C10H16O4S/c1-7(11)15-6-9-4-3-8(5-14-9)10(12)13-2/h8-9H,3-6H2,1-2H3
InChIKeyPGYHKJHSCMIAGB-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.23
Rot. Bonds3

About methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate

methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate (PubChem CID 134423935) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
PubChem CID134423935
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
SMILESCOC(=O)C1CCC(CSC(C)=O)OC1
InChIInChI=1S/C10H16O4S/c1-7(11)15-6-9-4-3-8(5-14-9)10(12)13-2/h8-9H,3-6H2,1-2H3
InChIKeyPGYHKJHSCMIAGB-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(acetylsulfanylmethyl)oxane-3-carboxylate?
The IUPAC name of methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate (CID 134423935) is methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate.
What is the SMILES notation for methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate?
The canonical SMILES for methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate is COC(=O)C1CCC(CSC(C)=O)OC1.
What is the InChIKey of methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate?
The InChIKey is PGYHKJHSCMIAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-7(11)15-6-9-4-3-8(5-14-9)10(12)13-2/h8-9H,3-6H2,1-2H3.
What are the key properties of methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate?
methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate is sourced from PubChem (CID 134423935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).