2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C16H23NS — CID 22417022

IUPAC2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCSc1ccc(C2CCCC3CN(C)CC32)cc1
InChIInChI=1S/C16H23NS/c1-17-10-13-4-3-5-15(16(13)11-17)12-6-8-14(18-2)9-7-12/h6-9,13,15-16H,3-5,10-11H2,1-2H3
InChIKeyCLLHTPRQRDIWIR-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.85
Rot. Bonds2

About 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 22417022) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID22417022
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCSc1ccc(C2CCCC3CN(C)CC32)cc1
InChIInChI=1S/C16H23NS/c1-17-10-13-4-3-5-15(16(13)11-17)12-6-8-14(18-2)9-7-12/h6-9,13,15-16H,3-5,10-11H2,1-2H3
InChIKeyCLLHTPRQRDIWIR-UHFFFAOYSA-N
XLogP3.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 22417022) is 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CSc1ccc(C2CCCC3CN(C)CC32)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is CLLHTPRQRDIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-17-10-13-4-3-5-15(16(13)11-17)12-6-8-14(18-2)9-7-12/h6-9,13,15-16H,3-5,10-11H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 261.43 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 22417022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).