3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one

C16H26O2S2 — CID 135045589

IUPAC3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one
SMILESO=C1SCCC1CCCCCCCCC1CCSC1=O
InChIInChI=1S/C16H26O2S2/c17-15-13(9-11-19-15)7-5-3-1-2-4-6-8-14-10-12-20-16(14)18/h13-14H,1-12H2
InChIKeyPQMXMTVHYFNTNF-UHFFFAOYSA-N
MW314.52 g/mol
LogP4.67
Rot. Bonds9

About 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one

3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one (PubChem CID 135045589) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one.

Molecular Properties

Compound Name3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one
PubChem CID135045589
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC Name3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one
SMILESO=C1SCCC1CCCCCCCCC1CCSC1=O
InChIInChI=1S/C16H26O2S2/c17-15-13(9-11-19-15)7-5-3-1-2-4-6-8-14-10-12-20-16(14)18/h13-14H,1-12H2
InChIKeyPQMXMTVHYFNTNF-UHFFFAOYSA-N
XLogP4.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one?
The IUPAC name of 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one (CID 135045589) is 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one.
What is the SMILES notation for 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one?
The canonical SMILES for 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one is O=C1SCCC1CCCCCCCCC1CCSC1=O.
What is the InChIKey of 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one?
The InChIKey is PQMXMTVHYFNTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S2/c17-15-13(9-11-19-15)7-5-3-1-2-4-6-8-14-10-12-20-16(14)18/h13-14H,1-12H2.
What are the key properties of 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one?
3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one has a molecular weight of 314.52 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-oxothiolan-3-yl)octyl]thiolan-2-one is sourced from PubChem (CID 135045589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).