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

C13H16N2OS2 — CID 61357492

IUPAC2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCC3CCCCO3)sc2c1
InChIInChI=1S/C13H16N2OS2/c14-9-4-5-11-12(7-9)18-13(15-11)17-8-10-3-1-2-6-16-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyBVLCVQUQXCIRFM-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.54
Rot. Bonds3

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

2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine (PubChem CID 61357492) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
PubChem CID61357492
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCC3CCCCO3)sc2c1
InChIInChI=1S/C13H16N2OS2/c14-9-4-5-11-12(7-9)18-13(15-11)17-8-10-3-1-2-6-16-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyBVLCVQUQXCIRFM-UHFFFAOYSA-N
XLogP3.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408
2-[(5-methyloxolan-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 103137131
2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 64532760
2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61368196
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 134085528
2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine
CID 55176125
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine (CID 61357492) is 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(SCC3CCCCO3)sc2c1.
What is the InChIKey of 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
The InChIKey is BVLCVQUQXCIRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c14-9-4-5-11-12(7-9)18-13(15-11)17-8-10-3-1-2-6-16-10/h4-5,7,10H,1-3,6,8,14H2.
What are the key properties of 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine?
2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine has a molecular weight of 280.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61357492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).