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

C10H9F3N2OS2 — CID 64567997

IUPAC2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)CCC(F)(F)F)sc2c1
InChIInChI=1S/C10H9F3N2OS2/c11-10(12,13)3-4-18(16)9-15-7-2-1-6(14)5-8(7)17-9/h1-2,5H,3-4,14H2
InChIKeyKYFCVQFMHPPRAA-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.94
Rot. Bonds3

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

2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine (PubChem CID 64567997) has the molecular formula C10H9F3N2OS2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
PubChem CID64567997
Molecular FormulaC10H9F3N2OS2
Molecular Weight294.32 g/mol
Exact Mass294.01
IUPAC Name2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)CCC(F)(F)F)sc2c1
InChIInChI=1S/C10H9F3N2OS2/c11-10(12,13)3-4-18(16)9-15-7-2-1-6(14)5-8(7)17-9/h1-2,5H,3-4,14H2
InChIKeyKYFCVQFMHPPRAA-UHFFFAOYSA-N
XLogP2.94
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
CID 103411788
2-(2-phenylsulfanylethylsulfinyl)-1,3-benzothiazol-6-amine
CID 79227632
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 106869139
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653
2-cyclopentylsulfinyl-1,3-benzothiazol-6-amine
CID 61368635

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine (CID 64567997) is 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(S(=O)CCC(F)(F)F)sc2c1.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine?
The InChIKey is KYFCVQFMHPPRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS2/c11-10(12,13)3-4-18(16)9-15-7-2-1-6(14)5-8(7)17-9/h1-2,5H,3-4,14H2.
What are the key properties of 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine?
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine has a molecular weight of 294.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 64567997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).