2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol

C12H22N2O2S — CID 123167690

IUPAC2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
SMILESCC(C)C1CC2SC(N(C)C)=NC2C(O)C1O
InChIInChI=1S/C12H22N2O2S/c1-6(2)7-5-8-9(11(16)10(7)15)13-12(17-8)14(3)4/h6-11,15-16H,5H2,1-4H3
InChIKeyGLZKQQVFCAUBKS-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.79
Rot. Bonds1

About 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol

2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol (PubChem CID 123167690) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol.

Molecular Properties

Compound Name2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
PubChem CID123167690
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
SMILESCC(C)C1CC2SC(N(C)C)=NC2C(O)C1O
InChIInChI=1S/C12H22N2O2S/c1-6(2)7-5-8-9(11(16)10(7)15)13-12(17-8)14(3)4/h6-11,15-16H,5H2,1-4H3
InChIKeyGLZKQQVFCAUBKS-UHFFFAOYSA-N
XLogP0.79
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol with MolForge

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Related Compounds

(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-[(1S)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
CID 71258150
cis-(1R,2S)-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 162463333
(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 158947715
(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292575
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-(methylamino)ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 118122576
(5R,6S,7R)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153276
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
2-(dimethylamino)-7-fluoro-5-(1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 78015264
(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 126762105
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-hydroxypentyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085870
(3aR,4R,5R,6S,7aS)-4,5-dibutoxy-2-(dimethylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carbaldehyde
CID 118131732
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-hydroxyhexyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69084639

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
The IUPAC name of 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol (CID 123167690) is 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol.
What is the SMILES notation for 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
The canonical SMILES for 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol is CC(C)C1CC2SC(N(C)C)=NC2C(O)C1O.
What is the InChIKey of 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
The InChIKey is GLZKQQVFCAUBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-6(2)7-5-8-9(11(16)10(7)15)13-12(17-8)14(3)4/h6-11,15-16H,5H2,1-4H3.
What are the key properties of 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol?
2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol has a molecular weight of 258.39 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol is sourced from PubChem (CID 123167690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).