5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one

C14H19NO2S — CID 62091133

IUPAC5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(CC3CCCO3)nc2C1
InChIInChI=1S/C14H19NO2S/c1-14(2)7-10-13(11(16)8-14)18-12(15-10)6-9-4-3-5-17-9/h9H,3-8H2,1-2H3
InChIKeySPPZHEPAJKNKST-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.02
Rot. Bonds2

About 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 62091133) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID62091133
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(CC3CCCO3)nc2C1
InChIInChI=1S/C14H19NO2S/c1-14(2)7-10-13(11(16)8-14)18-12(15-10)6-9-4-3-5-17-9/h9H,3-8H2,1-2H3
InChIKeySPPZHEPAJKNKST-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one (CID 62091133) is 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(CC3CCCO3)nc2C1.
What is the InChIKey of 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is SPPZHEPAJKNKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2)7-10-13(11(16)8-14)18-12(15-10)6-9-4-3-5-17-9/h9H,3-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 265.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(oxolan-2-ylmethyl)-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 62091133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).