benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

C23H23Cl2NS — CID 142587474

IUPACbenzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(Cl)cc(Cl)c2C1.c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H12S.C10H11Cl2N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-13-3-2-7-4-8(11)5-10(12)9(7)6-13/h1-10H,11H2;4-5H,2-3,6H2,1H3
InChIKeyIWVMMVGWRMUZOI-UHFFFAOYSA-N
MW416.42 g/mol
LogP6.96
Rot. Bonds3

About benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 142587474) has the molecular formula C23H23Cl2NS and a molecular weight of 416.42 g/mol. Its IUPAC name is benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namebenzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID142587474
Molecular FormulaC23H23Cl2NS
Molecular Weight416.42 g/mol
Exact Mass415.09
IUPAC Namebenzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(Cl)cc(Cl)c2C1.c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H12S.C10H11Cl2N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-13-3-2-7-4-8(11)5-10(12)9(7)6-13/h1-10H,11H2;4-5H,2-3,6H2,1H3
InChIKeyIWVMMVGWRMUZOI-UHFFFAOYSA-N
XLogP6.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 142587474) is benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2cc(Cl)cc(Cl)c2C1.c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is IWVMMVGWRMUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S.C10H11Cl2N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-13-3-2-7-4-8(11)5-10(12)9(7)6-13/h1-10H,11H2;4-5H,2-3,6H2,1H3.
What are the key properties of benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 416.42 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylbenzene;6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142587474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).