3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide

C11H14INOS — CID 45379286

IUPAC3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
SMILESCc1sc2ccccc2[n+]1CCCO.[I-]
InChIInChI=1S/C11H14NOS.HI/c1-9-12(7-4-8-13)10-5-2-3-6-11(10)14-9;/h2-3,5-6,13H,4,7-8H2,1H3;1H/q+1;/p-1
InChIKeyHHJAGDSOWIWPDJ-UHFFFAOYSA-M
MW335.21 g/mol
LogP-1.12
Rot. Bonds3

About 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide

3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide (PubChem CID 45379286) has the molecular formula C11H14INOS and a molecular weight of 335.21 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
PubChem CID45379286
Molecular FormulaC11H14INOS
Molecular Weight335.21 g/mol
Exact Mass334.98
IUPAC Name3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
SMILESCc1sc2ccccc2[n+]1CCCO.[I-]
InChIInChI=1S/C11H14NOS.HI/c1-9-12(7-4-8-13)10-5-2-3-6-11(10)14-9;/h2-3,5-6,13H,4,7-8H2,1H3;1H/q+1;/p-1
InChIKeyHHJAGDSOWIWPDJ-UHFFFAOYSA-M
XLogP-1.12
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
CID 170900412
N,N-dimethyl-1-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]pyridin-1-ium-4-amine
CID 102531222
ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
CID 143781424
4-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyldiazenyl]benzenesulfinic acid
CID 56999169
N-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]-N-(1-trimethylsilylethyl)aniline
CID 20615902
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol
CID 797454
4-methyl-N-[(E)-3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propylideneamino]aniline bromide
CID 23043499
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
CID 90477003
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
trimethyl-[3-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)propyl]azanium
CID 18331025
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide (CID 45379286) is 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide is Cc1sc2ccccc2[n+]1CCCO.[I-].
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide?
The InChIKey is HHJAGDSOWIWPDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NOS.HI/c1-9-12(7-4-8-13)10-5-2-3-6-11(10)14-9;/h2-3,5-6,13H,4,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide?
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide has a molecular weight of 335.21 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide is sourced from PubChem (CID 45379286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).