4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride

C40H40Cl6N2O2S2 — CID 160685885

IUPAC4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride
SMILESC.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Cl)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(SCc3ccccc3)cc2)C1.Cl
InChIInChI=1S/C23H21Cl2NS.C16H14Cl3NO2S.CH4.ClH/c1-26-13-21(20-11-18(24)12-23(25)22(20)14-26)17-7-9-19(10-8-17)27-15-16-5-3-2-4-6-16;1-20-8-14(10-2-4-12(5-3-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;;/h2-12,21H,13-15H2,1H3;2-7,14H,8-9H2,1H3;1H4;1H
InChIKeyYQPJCWBDFZBMOL-UHFFFAOYSA-N
MW857.62 g/mol
LogP12.42
Rot. Bonds6

About 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride

4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride (PubChem CID 160685885) has the molecular formula C40H40Cl6N2O2S2 and a molecular weight of 857.62 g/mol. Its IUPAC name is 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride.

Molecular Properties

Compound Name4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride
PubChem CID160685885
Molecular FormulaC40H40Cl6N2O2S2
Molecular Weight857.62 g/mol
Exact Mass854.07
IUPAC Name4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride
SMILESC.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Cl)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(SCc3ccccc3)cc2)C1.Cl
InChIInChI=1S/C23H21Cl2NS.C16H14Cl3NO2S.CH4.ClH/c1-26-13-21(20-11-18(24)12-23(25)22(20)14-26)17-7-9-19(10-8-17)27-15-16-5-3-2-4-6-16;1-20-8-14(10-2-4-12(5-3-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;;/h2-12,21H,13-15H2,1H3;2-7,14H,8-9H2,1H3;1H4;1H
InChIKeyYQPJCWBDFZBMOL-UHFFFAOYSA-N
XLogP12.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.62
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride?
The IUPAC name of 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride (CID 160685885) is 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride.
What is the SMILES notation for 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride?
The canonical SMILES for 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride is C.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Cl)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(SCc3ccccc3)cc2)C1.Cl.
What is the InChIKey of 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride?
The InChIKey is YQPJCWBDFZBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NS.C16H14Cl3NO2S.CH4.ClH/c1-26-13-21(20-11-18(24)12-23(25)22(20)14-26)17-7-9-19(10-8-17)27-15-16-5-3-2-4-6-16;1-20-8-14(10-2-4-12(5-3-10)23(19,21)22)13-6-11(17)7-16(18)15(13)9-20;;/h2-12,21H,13-15H2,1H3;2-7,14H,8-9H2,1H3;1H4;1H.
What are the key properties of 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride?
4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride has a molecular weight of 857.62 g/mol, XLogP of 12.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylsulfanylphenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline;4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonyl chloride;methane;hydrochloride is sourced from PubChem (CID 160685885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).