S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate

C10H13NO3S — CID 135074484

IUPACS-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate
SMILESCC(=O)SCCCC#CN1CCOC1=O
InChIInChI=1S/C10H13NO3S/c1-9(12)15-8-4-2-3-5-11-6-7-14-10(11)13/h2,4,6-8H2,1H3
InChIKeyAQUOJCRKWHULKU-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.46
Rot. Bonds3

About S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate

S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate (PubChem CID 135074484) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate.

Molecular Properties

Compound NameS-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate
PubChem CID135074484
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameS-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate
SMILESCC(=O)SCCCC#CN1CCOC1=O
InChIInChI=1S/C10H13NO3S/c1-9(12)15-8-4-2-3-5-11-6-7-14-10(11)13/h2,4,6-8H2,1H3
InChIKeyAQUOJCRKWHULKU-UHFFFAOYSA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate?
The IUPAC name of S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate (CID 135074484) is S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate.
What is the SMILES notation for S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate?
The canonical SMILES for S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate is CC(=O)SCCCC#CN1CCOC1=O.
What is the InChIKey of S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate?
The InChIKey is AQUOJCRKWHULKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-9(12)15-8-4-2-3-5-11-6-7-14-10(11)13/h2,4,6-8H2,1H3.
What are the key properties of S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate?
S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate has a molecular weight of 227.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(2-oxo-1,3-oxazolidin-3-yl)pent-4-ynyl] ethanethioate is sourced from PubChem (CID 135074484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).