2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine

C12H14N2O3S2 — CID 55090459

IUPAC2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CC3CCCO3)sc2c1
InChIInChI=1S/C12H14N2O3S2/c13-8-3-4-10-11(6-8)18-12(14-10)19(15,16)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyRPYZTXUGJYGTGI-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.83
Rot. Bonds3

About 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine

2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine (PubChem CID 55090459) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
PubChem CID55090459
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CC3CCCO3)sc2c1
InChIInChI=1S/C12H14N2O3S2/c13-8-3-4-10-11(6-8)18-12(14-10)19(15,16)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyRPYZTXUGJYGTGI-UHFFFAOYSA-N
XLogP1.83
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61368196
2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine
CID 55176125
2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408
2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 61357492
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 61369330
2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 103182198
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate
CID 65166037
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine (CID 55090459) is 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(S(=O)(=O)CC3CCCO3)sc2c1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
The InChIKey is RPYZTXUGJYGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c13-8-3-4-10-11(6-8)18-12(14-10)19(15,16)7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,13H2.
What are the key properties of 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine has a molecular weight of 298.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 55090459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).