propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate

C11H17NO4S2 — CID 129318624

IUPACpropan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
SMILESCC(C)OC(=O)CSCC(=O)NC1CCSC1=O
InChIInChI=1S/C11H17NO4S2/c1-7(2)16-10(14)6-17-5-9(13)12-8-3-4-18-11(8)15/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyCURJJQVBBWZULJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.82
Rot. Bonds6

About propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate

propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate (PubChem CID 129318624) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
PubChem CID129318624
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Namepropan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
SMILESCC(C)OC(=O)CSCC(=O)NC1CCSC1=O
InChIInChI=1S/C11H17NO4S2/c1-7(2)16-10(14)6-17-5-9(13)12-8-3-4-18-11(8)15/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyCURJJQVBBWZULJ-UHFFFAOYSA-N
XLogP0.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate (CID 129318624) is propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate is CC(C)OC(=O)CSCC(=O)NC1CCSC1=O.
What is the InChIKey of propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate?
The InChIKey is CURJJQVBBWZULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-7(2)16-10(14)6-17-5-9(13)12-8-3-4-18-11(8)15/h7-8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate?
propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate has a molecular weight of 291.39 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate is sourced from PubChem (CID 129318624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).