2-hexylsulfinyl-1,3-benzothiazol-6-amine

C13H18N2OS2 — CID 61367485

IUPAC2-hexylsulfinyl-1,3-benzothiazol-6-amine
SMILESCCCCCCS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2OS2/c1-2-3-4-5-8-18(16)13-15-11-7-6-10(14)9-12(11)17-13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyYVIYZWXNADQEQP-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.57
Rot. Bonds6

About 2-hexylsulfinyl-1,3-benzothiazol-6-amine

2-hexylsulfinyl-1,3-benzothiazol-6-amine (PubChem CID 61367485) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-hexylsulfinyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-hexylsulfinyl-1,3-benzothiazol-6-amine
PubChem CID61367485
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name2-hexylsulfinyl-1,3-benzothiazol-6-amine
SMILESCCCCCCS(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H18N2OS2/c1-2-3-4-5-8-18(16)13-15-11-7-6-10(14)9-12(11)17-13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyYVIYZWXNADQEQP-UHFFFAOYSA-N
XLogP3.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486047
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
N-(6-amino-1,3-benzothiazol-2-yl)-2-butylsulfinylacetamide
CID 61287847
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 106869139
4-methyl-3-nonylsulfinylaniline
CID 81191018
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfinyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-hexylsulfinyl-1,3-benzothiazol-6-amine (CID 61367485) is 2-hexylsulfinyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-hexylsulfinyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-hexylsulfinyl-1,3-benzothiazol-6-amine is CCCCCCS(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-hexylsulfinyl-1,3-benzothiazol-6-amine?
The InChIKey is YVIYZWXNADQEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-2-3-4-5-8-18(16)13-15-11-7-6-10(14)9-12(11)17-13/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 2-hexylsulfinyl-1,3-benzothiazol-6-amine?
2-hexylsulfinyl-1,3-benzothiazol-6-amine has a molecular weight of 282.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfinyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61367485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).