[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride

C10H13ClN2OS2 — CID 67591781

IUPAC[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
SMILES[Cl-].[NH3+]CC(O)CSc1nc2ccccc2s1
InChIInChI=1S/C10H12N2OS2.ClH/c11-5-7(13)6-14-10-12-8-3-1-2-4-9(8)15-10;/h1-4,7,13H,5-6,11H2;1H
InChIKeyIHBKOWFMXMOVTJ-UHFFFAOYSA-N
MW276.81 g/mol
LogP-2.00
Rot. Bonds4

About [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride

[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride (PubChem CID 67591781) has the molecular formula C10H13ClN2OS2 and a molecular weight of 276.81 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
PubChem CID67591781
Molecular FormulaC10H13ClN2OS2
Molecular Weight276.81 g/mol
Exact Mass276.02
IUPAC Name[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
SMILES[Cl-].[NH3+]CC(O)CSc1nc2ccccc2s1
InChIInChI=1S/C10H12N2OS2.ClH/c11-5-7(13)6-14-10-12-8-3-1-2-4-9(8)15-10;/h1-4,7,13H,5-6,11H2;1H
InChIKeyIHBKOWFMXMOVTJ-UHFFFAOYSA-N
XLogP-2.00
TPSA60.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium
CID 3387568
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 127243975
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate
CID 141352310

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride?
The IUPAC name of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride (CID 67591781) is [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride.
What is the SMILES notation for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride?
The canonical SMILES for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride is [Cl-].[NH3+]CC(O)CSc1nc2ccccc2s1.
What is the InChIKey of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride?
The InChIKey is IHBKOWFMXMOVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2.ClH/c11-5-7(13)6-14-10-12-8-3-1-2-4-9(8)15-10;/h1-4,7,13H,5-6,11H2;1H.
What are the key properties of [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride?
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride has a molecular weight of 276.81 g/mol, XLogP of -2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride is sourced from PubChem (CID 67591781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).