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

C13H16N2O3S2 — CID 61368196

IUPAC2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CC3CCCCO3)sc2c1
InChIInChI=1S/C13H16N2O3S2/c14-9-4-5-11-12(7-9)19-13(15-11)20(16,17)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyBWQAEODKTBQMPJ-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.22
Rot. Bonds3

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

2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine (PubChem CID 61368196) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
PubChem CID61368196
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CC3CCCCO3)sc2c1
InChIInChI=1S/C13H16N2O3S2/c14-9-4-5-11-12(7-9)19-13(15-11)20(16,17)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyBWQAEODKTBQMPJ-UHFFFAOYSA-N
XLogP2.22
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.22
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-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 61357492
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-(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
2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
CID 61367237
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine (CID 61368196) is 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(S(=O)(=O)CC3CCCCO3)sc2c1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
The InChIKey is BWQAEODKTBQMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c14-9-4-5-11-12(7-9)19-13(15-11)20(16,17)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,14H2.
What are the key properties of 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine?
2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine has a molecular weight of 312.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61368196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).