3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine

C11H14N2O2S2 — CID 39106904

IUPAC3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCS(=O)(=O)c1ccc2nc(CCCN)sc2c1
InChIInChI=1S/C11H14N2O2S2/c1-17(14,15)8-4-5-9-10(7-8)16-11(13-9)3-2-6-12/h4-5,7H,2-3,6,12H2,1H3
InChIKeyPHEZRNHLNVDFCN-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.59
Rot. Bonds4

About 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine

3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 39106904) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID39106904
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCS(=O)(=O)c1ccc2nc(CCCN)sc2c1
InChIInChI=1S/C11H14N2O2S2/c1-17(14,15)8-4-5-9-10(7-8)16-11(13-9)3-2-6-12/h4-5,7H,2-3,6,12H2,1H3
InChIKeyPHEZRNHLNVDFCN-UHFFFAOYSA-N
XLogP1.59
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-aminopropyl)-1,3-benzothiazol-6-ol
CID 39106581
3-(6-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106695
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 39107354
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
3-(6-bromo-5-methyl-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107334
3-(5-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 43305639

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine (CID 39106904) is 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine is CS(=O)(=O)c1ccc2nc(CCCN)sc2c1.
What is the InChIKey of 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is PHEZRNHLNVDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-17(14,15)8-4-5-9-10(7-8)16-11(13-9)3-2-6-12/h4-5,7H,2-3,6,12H2,1H3.
What are the key properties of 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine?
3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 270.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 39106904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).