8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one

C13H22O2S — CID 139347698

IUPAC8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCCCCCC1CCC2(CC1)OC(=O)CS2
InChIInChI=1S/C13H22O2S/c1-2-3-4-5-11-6-8-13(9-7-11)15-12(14)10-16-13/h11H,2-10H2,1H3
InChIKeyCVJABQBOOVTINJ-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.74
Rot. Bonds4

About 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one

8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one (PubChem CID 139347698) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one
PubChem CID139347698
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCCCCCC1CCC2(CC1)OC(=O)CS2
InChIInChI=1S/C13H22O2S/c1-2-3-4-5-11-6-8-13(9-7-11)15-12(14)10-16-13/h11H,2-10H2,1H3
InChIKeyCVJABQBOOVTINJ-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The IUPAC name of 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one (CID 139347698) is 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The canonical SMILES for 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one is CCCCCC1CCC2(CC1)OC(=O)CS2.
What is the InChIKey of 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The InChIKey is CVJABQBOOVTINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-3-4-5-11-6-8-13(9-7-11)15-12(14)10-16-13/h11H,2-10H2,1H3.
What are the key properties of 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one has a molecular weight of 242.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one is sourced from PubChem (CID 139347698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).