O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate

C13H20O3S3 — CID 135045382

IUPACO-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(C)=O)CC1CCSC1=O
InChIInChI=1S/C13H20O3S3/c1-3-16-13(17)19-11(5-4-9(2)14)8-10-6-7-18-12(10)15/h10-11H,3-8H2,1-2H3
InChIKeyORULCKROCDNGIR-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.45
Rot. Bonds7

About O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate

O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate (PubChem CID 135045382) has the molecular formula C13H20O3S3 and a molecular weight of 320.50 g/mol. Its IUPAC name is O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate
PubChem CID135045382
Molecular FormulaC13H20O3S3
Molecular Weight320.50 g/mol
Exact Mass320.06
IUPAC NameO-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(C)=O)CC1CCSC1=O
InChIInChI=1S/C13H20O3S3/c1-3-16-13(17)19-11(5-4-9(2)14)8-10-6-7-18-12(10)15/h10-11H,3-8H2,1-2H3
InChIKeyORULCKROCDNGIR-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate (CID 135045382) is O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(C)=O)CC1CCSC1=O.
What is the InChIKey of O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate?
The InChIKey is ORULCKROCDNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S3/c1-3-16-13(17)19-11(5-4-9(2)14)8-10-6-7-18-12(10)15/h10-11H,3-8H2,1-2H3.
What are the key properties of O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate?
O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate has a molecular weight of 320.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [5-oxo-1-(2-oxothiolan-3-yl)hexan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 135045382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).