(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen

C14H17NO10S — CID 142436119

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen (PubChem CID 142436119) has the molecular formula C14H17NO10S and a molecular weight of 391.35 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen
• PubChem CID: 142436119
• Molecular Formula: C14H17NO10S
• Molecular Weight: 391.35 g/mol
• Exact Mass: 391.06
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen
• SMILES: Cc1oc(=O)oc1COC(=O)NCCSC(=O)OCc1oc(=O)oc1C.[H][H]
• InChI: InChI=1S/C14H15NO10S.H2/c1-7-9(24-12(17)22-7)5-20-11(16)15-3-4-26-14(19)21-6-10-8(2)23-13(18)25-10;/h3-6H2,1-2H3,(H,15,16);1H
• InChIKey: QYELTJBTMOGGNS-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 151.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.35
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen (CID 142436119) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen.

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

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen is Cc1oc(=O)oc1COC(=O)NCCSC(=O)OCc1oc(=O)oc1C.[H][H].

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

The InChIKey is QYELTJBTMOGGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO10S.H2/c1-7-9(24-12(17)22-7)5-20-11(16)15-3-4-26-14(19)21-6-10-8(2)23-13(18)25-10;/h3-6H2,1-2H3,(H,15,16);1H.

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen has a molecular weight of 391.35 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen is sourced from PubChem (CID 142436119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).