2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine

C15H14N2OS3 — CID 79227632

IUPAC2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C15H14N2OS3/c16-11-6-7-13-14(10-11)20-15(17-13)21(18)9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyHROGZIKIOBWCQM-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.78
Rot. Bonds5

About 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine

2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine (PubChem CID 79227632) has the molecular formula C15H14N2OS3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
PubChem CID79227632
Molecular FormulaC15H14N2OS3
Molecular Weight334.49 g/mol
Exact Mass334.03
IUPAC Name2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)CCSc3ccccc3)sc2c1
InChIInChI=1S/C15H14N2OS3/c16-11-6-7-13-14(10-11)20-15(17-13)21(18)9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyHROGZIKIOBWCQM-UHFFFAOYSA-N
XLogP3.78
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.78
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-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
2-(phenylsulfanylmethyl)-1,3-benzothiazol-6-amine
CID 79206609
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
CID 103411788
4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
CID 81183097
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 106869139
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine (CID 79227632) is 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(S(=O)CCSc3ccccc3)sc2c1.
What is the InChIKey of 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine?
The InChIKey is HROGZIKIOBWCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS3/c16-11-6-7-13-14(10-11)20-15(17-13)21(18)9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2.
What are the key properties of 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine?
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine has a molecular weight of 334.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 79227632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).