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

C14H21NO2S — CID 65334457

IUPAC5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(C3CCOCC3)sc2C(O)C1
InChIInChI=1S/C14H21NO2S/c1-14(2)7-10-12(11(16)8-14)18-13(15-10)9-3-5-17-6-4-9/h9,11,16H,3-8H2,1-2H3
InChIKeyHDVNXSZWFZCESF-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.04
Rot. Bonds1

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

5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 65334457) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID65334457
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(C3CCOCC3)sc2C(O)C1
InChIInChI=1S/C14H21NO2S/c1-14(2)7-10-12(11(16)8-14)18-13(15-10)9-3-5-17-6-4-9/h9,11,16H,3-8H2,1-2H3
InChIKeyHDVNXSZWFZCESF-UHFFFAOYSA-N
XLogP3.04
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 65334457) is 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol is CC1(C)Cc2nc(C3CCOCC3)sc2C(O)C1.
What is the InChIKey of 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is HDVNXSZWFZCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2)7-10-12(11(16)8-14)18-13(15-10)9-3-5-17-6-4-9/h9,11,16H,3-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 267.39 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 65334457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).