1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone

C10H17NO2S — CID 130857469

IUPAC1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone
SMILESO=C(CS)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H17NO2S/c12-9-2-1-7-4-11(10(13)6-14)5-8(7)3-9/h7-9,12,14H,1-6H2
InChIKeyWIQSAWOZEMKMDV-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.54
Rot. Bonds1

About 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone

1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone (PubChem CID 130857469) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone
PubChem CID130857469
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone
SMILESO=C(CS)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H17NO2S/c12-9-2-1-7-4-11(10(13)6-14)5-8(7)3-9/h7-9,12,14H,1-6H2
InChIKeyWIQSAWOZEMKMDV-UHFFFAOYSA-N
XLogP0.54
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoro-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 131059464
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 135373530
(3aR,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 169781549
2-(2-Sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804463
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 130804529
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130854488
3-Bromo-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130899095
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbaldehyde
CID 130900458
2-(2-Methylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130915039
2-(3-Sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130987266
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one
CID 132308719

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone?
The IUPAC name of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone (CID 130857469) is 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone.
What is the SMILES notation for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone?
The canonical SMILES for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone is O=C(CS)N1CC2CCC(O)CC2C1.
What is the InChIKey of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone?
The InChIKey is WIQSAWOZEMKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c12-9-2-1-7-4-11(10(13)6-14)5-8(7)3-9/h7-9,12,14H,1-6H2.
What are the key properties of 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone?
1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone has a molecular weight of 215.32 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone is sourced from PubChem (CID 130857469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).