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

C11H21NOS — CID 130987266

IUPAC2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCCS)CC2C1
InChIInChI=1S/C11H21NOS/c13-11-3-2-9-7-12(4-1-5-14)8-10(9)6-11/h9-11,13-14H,1-8H2
InChIKeyNTQOWVXYGCMCND-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.40
Rot. Bonds3

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

2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130987266) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130987266
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(CCCS)CC2C1
InChIInChI=1S/C11H21NOS/c13-11-3-2-9-7-12(4-1-5-14)8-10(9)6-11/h9-11,13-14H,1-8H2
InChIKeyNTQOWVXYGCMCND-UHFFFAOYSA-N
XLogP1.40
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.40
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-(2-Sulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804463
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130987266) is 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is OC1CCC2CN(CCCS)CC2C1.
What is the InChIKey of 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is NTQOWVXYGCMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c13-11-3-2-9-7-12(4-1-5-14)8-10(9)6-11/h9-11,13-14H,1-8H2.
What are the key properties of 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 215.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130987266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).