2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C10H19NOS — CID 130804463

IUPAC2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCS)CC2C1
InChIInChI=1S/C10H19NOS/c12-10-2-1-8-6-11(3-4-13)7-9(8)5-10/h8-10,12-13H,1-7H2
InChIKeyQFXCVAQHVIUXAE-UHFFFAOYSA-N
MW201.33 g/mol
LogP1.01
Rot. Bonds2

About 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130804463) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130804463
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCS)CC2C1
InChIInChI=1S/C10H19NOS/c12-10-2-1-8-6-11(3-4-13)7-9(8)5-10/h8-10,12-13H,1-7H2
InChIKeyQFXCVAQHVIUXAE-UHFFFAOYSA-N
XLogP1.01
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.01
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-Phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
2-methyl-octahydro-1H-isoindol-5-ol
CID 75360937
(3aS,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 96223556
(3aS,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 98289977
(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711720
(3aR,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711721
2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
2-Methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804475
2-But-3-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804515
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile
CID 130804517
2-Ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130854486
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-sulfanylethanone
CID 130857469

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130804463) is 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is OC1CCC2CN(CCS)CC2C1.
What is the InChIKey of 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is QFXCVAQHVIUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c12-10-2-1-8-6-11(3-4-13)7-9(8)5-10/h8-10,12-13H,1-7H2.
What are the key properties of 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 201.33 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130804463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).