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

C14H15NO10S — CID 126688966

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate
SMILESCc1oc(=O)oc1COC(=O)NCCSC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C14H15NO10S/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)
InChIKeyZKSKZCKGMWPSBT-UHFFFAOYSA-N
MW389.34 g/mol
LogP1.69
Rot. Bonds7

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate (PubChem CID 126688966) has the molecular formula C14H15NO10S and a molecular weight of 389.34 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 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
PubChem CID126688966
Molecular FormulaC14H15NO10S
Molecular Weight389.34 g/mol
Exact Mass389.04
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate
SMILESCc1oc(=O)oc1COC(=O)NCCSC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C14H15NO10S/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)
InChIKeyZKSKZCKGMWPSBT-UHFFFAOYSA-N
XLogP1.69
TPSA151.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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?
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 (CID 126688966) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate.
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?
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 is Cc1oc(=O)oc1COC(=O)NCCSC(=O)OCc1oc(=O)oc1C.
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?
The InChIKey is ZKSKZCKGMWPSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO10S/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).
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?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate has a molecular weight of 389.34 g/mol, XLogP of 1.69, 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 is sourced from PubChem (CID 126688966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).