2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine

C9H12N2S — CID 112712327

IUPAC2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine
SMILESNCCC1=CC2SN=CC2C=C1
InChIInChI=1S/C9H12N2S/c10-4-3-7-1-2-8-6-11-12-9(8)5-7/h1-2,5-6,8-9H,3-4,10H2
InChIKeyLUKGVBTYPFGXDM-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.55
Rot. Bonds2

About 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine

2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine (PubChem CID 112712327) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine.

Molecular Properties

Compound Name2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine
PubChem CID112712327
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine
SMILESNCCC1=CC2SN=CC2C=C1
InChIInChI=1S/C9H12N2S/c10-4-3-7-1-2-8-6-11-12-9(8)5-7/h1-2,5-6,8-9H,3-4,10H2
InChIKeyLUKGVBTYPFGXDM-UHFFFAOYSA-N
XLogP1.55
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine?
The IUPAC name of 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine (CID 112712327) is 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine.
What is the SMILES notation for 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine?
The canonical SMILES for 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine is NCCC1=CC2SN=CC2C=C1.
What is the InChIKey of 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine?
The InChIKey is LUKGVBTYPFGXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c10-4-3-7-1-2-8-6-11-12-9(8)5-7/h1-2,5-6,8-9H,3-4,10H2.
What are the key properties of 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine?
2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine has a molecular weight of 180.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,7a-dihydro-1,2-benzothiazol-6-yl)ethanamine is sourced from PubChem (CID 112712327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).