2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine

C11H12N2S — CID 91353761

IUPAC2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine
SMILESNc1cccc2c1=CC1SCNC1C=2
InChIInChI=1S/C11H12N2S/c12-9-3-1-2-7-4-10-11(5-8(7)9)14-6-13-10/h1-5,10-11,13H,6,12H2
InChIKeySFTXMUGVGCRFFO-UHFFFAOYSA-N
MW204.30 g/mol
LogP-0.13
Rot. Bonds

About 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine

2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine (PubChem CID 91353761) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine.

Molecular Properties

Compound Name2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine
PubChem CID91353761
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine
SMILESNc1cccc2c1=CC1SCNC1C=2
InChIInChI=1S/C11H12N2S/c12-9-3-1-2-7-4-10-11(5-8(7)9)14-6-13-10/h1-5,10-11,13H,6,12H2
InChIKeySFTXMUGVGCRFFO-UHFFFAOYSA-N
XLogP-0.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine?
The IUPAC name of 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine (CID 91353761) is 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine.
What is the SMILES notation for 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine?
The canonical SMILES for 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine is Nc1cccc2c1=CC1SCNC1C=2.
What is the InChIKey of 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine?
The InChIKey is SFTXMUGVGCRFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c12-9-3-1-2-7-4-10-11(5-8(7)9)14-6-13-10/h1-5,10-11,13H,6,12H2.
What are the key properties of 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine?
2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine has a molecular weight of 204.30 g/mol, XLogP of -0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,9a-tetrahydrobenzo[f][1,3]benzothiazol-8-amine is sourced from PubChem (CID 91353761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).