2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H27NOS — CID 115723265

IUPAC2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCSCCCN1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H27NOS/c1-2-17-11-5-9-15-10-8-14(16)7-4-3-6-13(14)12-15/h13,16H,2-12H2,1H3
InChIKeyROBKGYNJMKIOIB-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.76
Rot. Bonds5

About 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 115723265) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID115723265
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCSCCCN1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H27NOS/c1-2-17-11-5-9-15-10-8-14(16)7-4-3-6-13(14)12-15/h13,16H,2-12H2,1H3
InChIKeyROBKGYNJMKIOIB-UHFFFAOYSA-N
XLogP2.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
2-pent-4-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116355
2-(5-sulfanylpentyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114952
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)hexanoic acid
CID 81098229
2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115325
2-[2-(cyclopropylamino)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81104097
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)ethyl]acetamide
CID 81115640
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 81096702
2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627
4-cyclopentyl-1-ethylazepan-4-ol
CID 65077802

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 115723265) is 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCSCCCN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is ROBKGYNJMKIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-2-17-11-5-9-15-10-8-14(16)7-4-3-6-13(14)12-15/h13,16H,2-12H2,1H3.
What are the key properties of 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 257.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 115723265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).