propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate

C12H19NO7S — CID 139978094

IUPACpropan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate
SMILESCCSC(=O)OC(OC(=O)NCC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C12H19NO7S/c1-5-21-12(17)20-10(9(15)18-7(2)3)19-11(16)13-6-8(4)14/h7,10H,5-6H2,1-4H3,(H,13,16)
InChIKeyWOPCJHKQPKOVRC-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.47
Rot. Bonds7

About propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate

propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate (PubChem CID 139978094) has the molecular formula C12H19NO7S and a molecular weight of 321.35 g/mol. Its IUPAC name is propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate
PubChem CID139978094
Molecular FormulaC12H19NO7S
Molecular Weight321.35 g/mol
Exact Mass321.09
IUPAC Namepropan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate
SMILESCCSC(=O)OC(OC(=O)NCC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C12H19NO7S/c1-5-21-12(17)20-10(9(15)18-7(2)3)19-11(16)13-6-8(4)14/h7,10H,5-6H2,1-4H3,(H,13,16)
InChIKeyWOPCJHKQPKOVRC-UHFFFAOYSA-N
XLogP1.47
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate?
The IUPAC name of propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate (CID 139978094) is propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate.
What is the SMILES notation for propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate?
The canonical SMILES for propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate is CCSC(=O)OC(OC(=O)NCC(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate?
The InChIKey is WOPCJHKQPKOVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7S/c1-5-21-12(17)20-10(9(15)18-7(2)3)19-11(16)13-6-8(4)14/h7,10H,5-6H2,1-4H3,(H,13,16).
What are the key properties of propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate?
propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate has a molecular weight of 321.35 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-ethylsulfanylcarbonyloxy-2-(2-oxopropylcarbamoyloxy)acetate is sourced from PubChem (CID 139978094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).