2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine

C13H18N2O2S2 — CID 106455863

IUPAC2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
SMILESCC(C)COCCS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2O2S2/c1-9(2)8-17-5-6-19(16)13-15-11-4-3-10(14)7-12(11)18-13/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyOKFLKGMKTLKADX-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine

2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine (PubChem CID 106455863) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
PubChem CID106455863
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
SMILESCC(C)COCCS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2O2S2/c1-9(2)8-17-5-6-19(16)13-15-11-4-3-10(14)7-12(11)18-13/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyOKFLKGMKTLKADX-UHFFFAOYSA-N
XLogP2.66
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
CID 103411788
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632
6-ethoxy-2-(2-ethoxyethylsulfinyl)-1,3-benzothiazole
CID 19094200
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N,N-dimethylpropanamide
CID 61369390
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 106869139
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486047

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine (CID 106455863) is 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine is CC(C)COCCS(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine?
The InChIKey is OKFLKGMKTLKADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-9(2)8-17-5-6-19(16)13-15-11-4-3-10(14)7-12(11)18-13/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine?
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine has a molecular weight of 298.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 106455863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).