ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol

C13H21NOS — CID 176569889

IUPACethane;(3-methyl-2,1-benzothiazol-5-yl)methanol
SMILESCC.CC.Cc1snc2ccc(CO)cc12
InChIInChI=1S/C9H9NOS.2C2H6/c1-6-8-4-7(5-11)2-3-9(8)10-12-6;2*1-2/h2-4,11H,5H2,1H3;2*1-2H3
InChIKeyRPSIBSHJMIMPSY-UHFFFAOYSA-N
MW239.38 g/mol
LogP4.15
Rot. Bonds1

About ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol

ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol (PubChem CID 176569889) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol.

Molecular Properties

Compound Nameethane;(3-methyl-2,1-benzothiazol-5-yl)methanol
PubChem CID176569889
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Nameethane;(3-methyl-2,1-benzothiazol-5-yl)methanol
SMILESCC.CC.Cc1snc2ccc(CO)cc12
InChIInChI=1S/C9H9NOS.2C2H6/c1-6-8-4-7(5-11)2-3-9(8)10-12-6;2*1-2/h2-4,11H,5H2,1H3;2*1-2H3
InChIKeyRPSIBSHJMIMPSY-UHFFFAOYSA-N
XLogP4.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dimethyl-2,1-benzothiazole;ethane
CID 142266347
(4-amino-2-methylquinazolin-6-yl)methanol
CID 142164953
(3-methyl-1,2-benzoxazol-5-yl)methanol
CID 84651532
(3-bromo-2H-indazol-5-yl)methanol
CID 84690914
(2-methylquinazolin-6-yl)methanol
CID 58506565
(5-ethyl-2H-indazol-3-yl)methanol
CID 76846312
(2-methyl-4-pyridinyl)methanol;hydrochloride
CID 171364039
[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methanol
CID 121268320
ethane;(4-methylphenyl)methanol;hydrate
CID 144684706
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372
methyl 6-(hydroxymethyl)quinoline-4-carboxylate
CID 170539779
(1-methylisoquinolin-6-yl)methanol
CID 117277021

Frequently Asked Questions

What is the IUPAC name of ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol?
The IUPAC name of ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol (CID 176569889) is ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol.
What is the SMILES notation for ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol?
The canonical SMILES for ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol is CC.CC.Cc1snc2ccc(CO)cc12.
What is the InChIKey of ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol?
The InChIKey is RPSIBSHJMIMPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.2C2H6/c1-6-8-4-7(5-11)2-3-9(8)10-12-6;2*1-2/h2-4,11H,5H2,1H3;2*1-2H3.
What are the key properties of ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol?
ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol has a molecular weight of 239.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-methyl-2,1-benzothiazol-5-yl)methanol is sourced from PubChem (CID 176569889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).