2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one

C15H17NO3S — CID 81428658

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17NO3S/c17-14-12-3-1-2-4-13(12)20-16(14)11-5-7-15(8-6-11)18-9-10-19-15/h1-4,11H,5-10H2
InChIKeyRFWRYIGIPRMMLH-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.92
Rot. Bonds1

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one

2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one (PubChem CID 81428658) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one
PubChem CID81428658
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17NO3S/c17-14-12-3-1-2-4-13(12)20-16(14)11-5-7-15(8-6-11)18-9-10-19-15/h1-4,11H,5-10H2
InChIKeyRFWRYIGIPRMMLH-UHFFFAOYSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one (CID 81428658) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one?
The InChIKey is RFWRYIGIPRMMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-14-12-3-1-2-4-13(12)20-16(14)11-5-7-15(8-6-11)18-9-10-19-15/h1-4,11H,5-10H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one has a molecular weight of 291.37 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 81428658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).