2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H31NOS — CID 81115193

IUPAC2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(CC)(CS)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H31NOS/c1-3-15(4-2,13-19)12-17-10-9-16(18)8-6-5-7-14(16)11-17/h14,18-19H,3-13H2,1-2H3
InChIKeyIMRRYPCBUSUPOH-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115193) has the molecular formula C16H31NOS and a molecular weight of 285.50 g/mol. Its IUPAC name is 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115193
Molecular FormulaC16H31NOS
Molecular Weight285.50 g/mol
Exact Mass285.21
IUPAC Name2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(CC)(CS)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H31NOS/c1-3-15(4-2,13-19)12-17-10-9-16(18)8-6-5-7-14(16)11-17/h14,18-19H,3-13H2,1-2H3
InChIKeyIMRRYPCBUSUPOH-UHFFFAOYSA-N
XLogP3.35
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115193) is 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCC(CC)(CS)CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is IMRRYPCBUSUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NOS/c1-3-15(4-2,13-19)12-17-10-9-16(18)8-6-5-7-14(16)11-17/h14,18-19H,3-13H2,1-2H3.
What are the key properties of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 285.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).