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

C9H12N2OS — CID 112713029

IUPAC1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol
SMILESNCC(O)C1=CC=CC2C=NSC12
InChIInChI=1S/C9H12N2OS/c10-4-8(12)7-3-1-2-6-5-11-13-9(6)7/h1-3,5-6,8-9,12H,4,10H2
InChIKeyHUBZUOQYYSWPBY-UHFFFAOYSA-N
MW196.28 g/mol
LogP0.52
Rot. Bonds2

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

1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol (PubChem CID 112713029) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol
PubChem CID112713029
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol
SMILESNCC(O)C1=CC=CC2C=NSC12
InChIInChI=1S/C9H12N2OS/c10-4-8(12)7-3-1-2-6-5-11-13-9(6)7/h1-3,5-6,8-9,12H,4,10H2
InChIKeyHUBZUOQYYSWPBY-UHFFFAOYSA-N
XLogP0.52
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3a,7a-Dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol
CID 112712302
1-(3a,7a-Dihydro-1-benzothiophen-7-yl)-2-aminoethanol
CID 112712952
1-(3a,7a-Dihydro-1,2-benzothiazol-6-yl)-2-aminoethanol
CID 112713030
1-(3a,7a-Dihydro-1,2-benzothiazol-5-yl)-2-aminoethanol
CID 112713031
1-(3a,7a-Dihydro-1,2-benzothiazol-4-yl)-2-aminoethanol
CID 112713032

Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol?
The IUPAC name of 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol (CID 112713029) is 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol.
What is the SMILES notation for 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol?
The canonical SMILES for 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol is NCC(O)C1=CC=CC2C=NSC12.
What is the InChIKey of 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol?
The InChIKey is HUBZUOQYYSWPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c10-4-8(12)7-3-1-2-6-5-11-13-9(6)7/h1-3,5-6,8-9,12H,4,10H2.
What are the key properties of 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol?
1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol has a molecular weight of 196.28 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol is sourced from PubChem (CID 112713029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).