6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole

C12H18BrNS — CID 143198975

IUPAC6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole
SMILESC=C(Br)SC1=C(CC)C2CNCC2CC1
InChIInChI=1S/C12H18BrNS/c1-3-10-11-7-14-6-9(11)4-5-12(10)15-8(2)13/h9,11,14H,2-7H2,1H3
InChIKeyDSYGDDKZAJLYQM-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.88
Rot. Bonds3

About 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole

6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole (PubChem CID 143198975) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole.

Molecular Properties

Compound Name6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole
PubChem CID143198975
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole
SMILESC=C(Br)SC1=C(CC)C2CNCC2CC1
InChIInChI=1S/C12H18BrNS/c1-3-10-11-7-14-6-9(11)4-5-12(10)15-8(2)13/h9,11,14H,2-7H2,1H3
InChIKeyDSYGDDKZAJLYQM-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
CID 143198967

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
The IUPAC name of 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole (CID 143198975) is 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole.
What is the SMILES notation for 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
The canonical SMILES for 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole is C=C(Br)SC1=C(CC)C2CNCC2CC1.
What is the InChIKey of 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
The InChIKey is DSYGDDKZAJLYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-3-10-11-7-14-6-9(11)4-5-12(10)15-8(2)13/h9,11,14H,2-7H2,1H3.
What are the key properties of 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole has a molecular weight of 288.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole is sourced from PubChem (CID 143198975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).