bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium

C87H91S5+5 — CID 160886852

IUPACbis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium
SMILESCCCC[S+](CCCC)c1cccc2ccccc12.C[S+](C)c1cccc2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C23H19S.C20H19S.C18H25S.C14H15S.C12H13S/c1-18-16-17-23(22-15-9-8-14-21(18)22)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-3-5-14-19(15-6-4-2)18-13-9-11-16-10-7-8-12-17(16)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h2-17H,1H3;3-15H,1-2H3;7-13H,3-6,14-15H2,1-2H3;1-2,5-9H,3-4,10-11H2;3-9H,1-2H3/q5*+1
InChIKeySNTDNXVWOQQXDS-UHFFFAOYSA-N
MW1297.02 g/mol
LogP23.75
Rot. Bonds15

About bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium

bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium (PubChem CID 160886852) has the molecular formula C87H91S5+5 and a molecular weight of 1297.02 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium
PubChem CID160886852
Molecular FormulaC87H91S5+5
Molecular Weight1297.02 g/mol
Exact Mass1295.57
IUPAC Namebis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium
SMILESCCCC[S+](CCCC)c1cccc2ccccc12.C[S+](C)c1cccc2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C23H19S.C20H19S.C18H25S.C14H15S.C12H13S/c1-18-16-17-23(22-15-9-8-14-21(18)22)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-3-5-14-19(15-6-4-2)18-13-9-11-16-10-7-8-12-17(16)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h2-17H,1H3;3-15H,1-2H3;7-13H,3-6,14-15H2,1-2H3;1-2,5-9H,3-4,10-11H2;3-9H,1-2H3/q5*+1
InChIKeySNTDNXVWOQQXDS-UHFFFAOYSA-N
XLogP23.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.02
LogP ≤ 523.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium with MolForge

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Related Compounds

bis(4-tert-butylphenyl)-phenylsulfanium;bis(4-methylphenyl)-phenylsulfanium;(4-chlorophenyl)-phenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;1-naphthalen-1-ylthiolan-1-ium;tribenzylsulfanium
CID 158205847
dimethanidyl(phenyl)sulfanium;dimethyl(phenyl)sulfanium;diphenyl-(4-phenylsulfanylphenyl)sulfanium;naphthalen-1-yl(diphenyl)sulfanium;10-phenylphenoxathiin-10-ium;1-phenylthiolan-1-ium;platinum
CID 159125227
1-(4-methylnaphthalen-1-yl)thian-1-ium
CID 59080190
dimethyl(naphthalen-1-yl)sulfanium;ethane;propane
CID 169429862
carbanide;dimethyl(naphthalen-1-yl)sulfanium;ethane
CID 157387022
(4-hydroxynaphthalen-1-yl)-dioctylsulfanium
CID 59999972
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
1-(2-methylnaphthalen-1-yl)thian-1-ium
CID 58890575
1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
CID 156624350
bis(4-methylphenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(2,4-dimethylphenyl)-diphenylsulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;(2-methylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 161465751
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 160790047

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium?
The IUPAC name of bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium (CID 160886852) is bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium.
What is the SMILES notation for bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium?
The canonical SMILES for bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium is CCCC[S+](CCCC)c1cccc2ccccc12.C[S+](C)c1cccc2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.c1ccc2c([S+]3CCCC3)cccc2c1.
What is the InChIKey of bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium?
The InChIKey is SNTDNXVWOQQXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19S.C20H19S.C18H25S.C14H15S.C12H13S/c1-18-16-17-23(22-15-9-8-14-21(18)22)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20;1-3-5-14-19(15-6-4-2)18-13-9-11-16-10-7-8-12-17(16)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h2-17H,1H3;3-15H,1-2H3;7-13H,3-6,14-15H2,1-2H3;1-2,5-9H,3-4,10-11H2;3-9H,1-2H3/q5*+1.
What are the key properties of bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium?
bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium has a molecular weight of 1297.02 g/mol, XLogP of 23.75, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium is sourced from PubChem (CID 160886852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).