(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone

C16H23NO3S — CID 81096046

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCC3(O)CCCCC3C2)o1
InChIInChI=1S/C16H23NO3S/c1-21-11-13-5-6-14(20-13)15(18)17-9-8-16(19)7-3-2-4-12(16)10-17/h5-6,12,19H,2-4,7-11H2,1H3
InChIKeyBURCKNYWKQZXAS-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.91
Rot. Bonds3

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 81096046) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone
PubChem CID81096046
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCC3(O)CCCCC3C2)o1
InChIInChI=1S/C16H23NO3S/c1-21-11-13-5-6-14(20-13)15(18)17-9-8-16(19)7-3-2-4-12(16)10-17/h5-6,12,19H,2-4,7-11H2,1H3
InChIKeyBURCKNYWKQZXAS-UHFFFAOYSA-N
XLogP2.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone (CID 81096046) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone is CSCc1ccc(C(=O)N2CCC3(O)CCCCC3C2)o1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is BURCKNYWKQZXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-21-11-13-5-6-14(20-13)15(18)17-9-8-16(19)7-3-2-4-12(16)10-17/h5-6,12,19H,2-4,7-11H2,1H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 309.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 81096046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).