5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C13H19NO2S2 — CID 79968923

IUPAC5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(C3CSCCO3)sc2C(O)C1
InChIInChI=1S/C13H19NO2S2/c1-13(2)5-8-11(9(15)6-13)18-12(14-8)10-7-17-4-3-16-10/h9-10,15H,3-7H2,1-2H3
InChIKeyFKZYKRBKFCQKAP-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.95
Rot. Bonds1

About 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol

5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 79968923) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID79968923
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(C3CSCCO3)sc2C(O)C1
InChIInChI=1S/C13H19NO2S2/c1-13(2)5-8-11(9(15)6-13)18-12(14-8)10-7-17-4-3-16-10/h9-10,15H,3-7H2,1-2H3
InChIKeyFKZYKRBKFCQKAP-UHFFFAOYSA-N
XLogP2.95
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 79968923) is 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol is CC1(C)Cc2nc(C3CSCCO3)sc2C(O)C1.
What is the InChIKey of 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is FKZYKRBKFCQKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-13(2)5-8-11(9(15)6-13)18-12(14-8)10-7-17-4-3-16-10/h9-10,15H,3-7H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 285.43 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 79968923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).