2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H21N3OS2 — CID 103364571

IUPAC2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCSc1c(N)nsc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H21N3OS2/c1-18-10-11(14)15-19-12(10)16-7-6-13(17)5-3-2-4-9(13)8-16/h9,17H,2-8H2,1H3,(H2,14,15)
InChIKeyLTVJBPRTYMJFAG-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.58
Rot. Bonds2

About 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 103364571) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID103364571
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCSc1c(N)nsc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H21N3OS2/c1-18-10-11(14)15-19-12(10)16-7-6-13(17)5-3-2-4-9(13)8-16/h9,17H,2-8H2,1H3,(H2,14,15)
InChIKeyLTVJBPRTYMJFAG-UHFFFAOYSA-N
XLogP2.58
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 103364571) is 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CSc1c(N)nsc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is LTVJBPRTYMJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-18-10-11(14)15-19-12(10)16-7-6-13(17)5-3-2-4-9(13)8-16/h9,17H,2-8H2,1H3,(H2,14,15).
What are the key properties of 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 299.47 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylsulfanyl-1,2-thiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 103364571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).