1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole

C22H23NS2 — CID 10546816

IUPAC1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
SMILESCSc1ccc(-c2[nH]c(-c3ccc(SC)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C22H23NS2/c1-24-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23-21)16-9-13-18(25-2)14-10-16/h7-14,23H,3-6H2,1-2H3
InChIKeyJTJGXGHOJPIAFH-UHFFFAOYSA-N
MW365.57 g/mol
LogP6.67
Rot. Bonds4

About 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole

1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 10546816) has the molecular formula C22H23NS2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
PubChem CID10546816
Molecular FormulaC22H23NS2
Molecular Weight365.57 g/mol
Exact Mass365.13
IUPAC Name1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
SMILESCSc1ccc(-c2[nH]c(-c3ccc(SC)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C22H23NS2/c1-24-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23-21)16-9-13-18(25-2)14-10-16/h7-14,23H,3-6H2,1-2H3
InChIKeyJTJGXGHOJPIAFH-UHFFFAOYSA-N
XLogP6.67
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole (CID 10546816) is 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole is CSc1ccc(-c2[nH]c(-c3ccc(SC)cc3)c3c2CCCC3)cc1.
What is the InChIKey of 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is JTJGXGHOJPIAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NS2/c1-24-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23-21)16-9-13-18(25-2)14-10-16/h7-14,23H,3-6H2,1-2H3.
What are the key properties of 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 365.57 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylsulfanylphenyl)-4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 10546816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).