1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone

C11H18BrNOS — CID 130987268

IUPAC1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC2CCC(Br)CC2C1
InChIInChI=1S/C11H18BrNOS/c1-15-7-11(14)13-5-8-2-3-10(12)4-9(8)6-13/h8-10H,2-7H2,1H3
InChIKeyDUXCNFOZIPLBQT-UHFFFAOYSA-N
MW292.24 g/mol
LogP2.37
Rot. Bonds2

About 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone

1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone (PubChem CID 130987268) has the molecular formula C11H18BrNOS and a molecular weight of 292.24 g/mol. Its IUPAC name is 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone
PubChem CID130987268
Molecular FormulaC11H18BrNOS
Molecular Weight292.24 g/mol
Exact Mass291.03
IUPAC Name1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC2CCC(Br)CC2C1
InChIInChI=1S/C11H18BrNOS/c1-15-7-11(14)13-5-8-2-3-10(12)4-9(8)6-13/h8-10H,2-7H2,1H3
InChIKeyDUXCNFOZIPLBQT-UHFFFAOYSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone (CID 130987268) is 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone is CSCC(=O)N1CC2CCC(Br)CC2C1.
What is the InChIKey of 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone?
The InChIKey is DUXCNFOZIPLBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNOS/c1-15-7-11(14)13-5-8-2-3-10(12)4-9(8)6-13/h8-10H,2-7H2,1H3.
What are the key properties of 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone?
1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone has a molecular weight of 292.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 130987268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).