2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen

C₁₂H₁₇NO₉S — CID 142436120

About 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen

2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen (PubChem CID 142436120) has the molecular formula C₁₂H₁₇NO₉S and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
• PubChem CID: 142436120
• Molecular Formula: C₁₂H₁₇NO₉S
• Molecular Weight: 351.33 g/mol
• Exact Mass: 351.06
• IUPAC Name: 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
• SMILES: CC(=O)OCOC(=O)NCCSC(=O)OCc1oc(=O)oc1C.[H][H]
• InChI: InChI=1S/C12H15NO9S.H2/c1-7-9(22-11(16)21-7)5-18-12(17)23-4-3-13-10(15)20-6-19-8(2)14;/h3-6H2,1-2H3,(H,13,15);1H
• InChIKey: FHTMEOFCQVCEAZ-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 134.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.33
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?

The IUPAC name of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen (CID 142436120) is 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen.

What is the SMILES notation for 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?

The canonical SMILES for 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen is CC(=O)OCOC(=O)NCCSC(=O)OCc1oc(=O)oc1C.[H][H].

What is the InChIKey of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?

The InChIKey is FHTMEOFCQVCEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO9S.H2/c1-7-9(22-11(16)21-7)5-18-12(17)23-4-3-13-10(15)20-6-19-8(2)14;/h3-6H2,1-2H3,(H,13,15);1H.

What are the key properties of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?

2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen has a molecular weight of 351.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen is sourced from PubChem (CID 142436120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142436120 — identifiers, structure, computed properties (public domain)

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