dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate

C96H104O5S14+4 — CID 158542622

IUPACdimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate
SMILESCS(=O)c1ccc(Sc2ccccc2)cc1.CS(=O)c1ccc(Sc2ccccc2)cc1.CS(=O)c1ccccc1.CSc1ccc(Sc2ccc(C)cc2)cc1.CSc1ccc(Sc2ccccc2)cc1.CSc1ccc([S+](C)c2ccccc2)cc1.CSc1ccccc1.Cc1ccc(Sc2ccc([S+](C)C)cc2)cc1.O.O.[H+].[H+]
InChIInChI=1S/C15H17S2.C14H14S2.C14H15S2.2C13H12OS2.C13H12S2.C7H8OS.C7H8S.2H2O/c1-12-4-6-13(7-5-12)16-14-8-10-15(11-9-14)17(2)3;1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;1-15-12-8-10-14(11-9-12)16(2)13-6-4-3-5-7-13;2*1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11;1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;1-9(8)7-5-3-2-4-6-7;1-8-7-5-3-2-4-6-7;;/h4-11H,1-3H3;3-10H,1-2H3;3-11H,1-2H3;2*2-10H,1H3;2-10H,1H3;2-6H,1H3;2-6H,1H3;2*1H2/q+1;;+1;;;;;;;/p+2
InChIKeyVDQLGYGFAKXYKI-UHFFFAOYSA-P
MW1786.82 g/mol
LogP27.44
Rot. Bonds20

About dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate

dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate (PubChem CID 158542622) has the molecular formula C96H104O5S14+4 and a molecular weight of 1786.82 g/mol. Its IUPAC name is dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate.

Molecular Properties

Compound Namedimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate
PubChem CID158542622
Molecular FormulaC96H104O5S14+4
Molecular Weight1786.82 g/mol
Exact Mass1784.40
IUPAC Namedimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate
SMILESCS(=O)c1ccc(Sc2ccccc2)cc1.CS(=O)c1ccc(Sc2ccccc2)cc1.CS(=O)c1ccccc1.CSc1ccc(Sc2ccc(C)cc2)cc1.CSc1ccc(Sc2ccccc2)cc1.CSc1ccc([S+](C)c2ccccc2)cc1.CSc1ccccc1.Cc1ccc(Sc2ccc([S+](C)C)cc2)cc1.O.O.[H+].[H+]
InChIInChI=1S/C15H17S2.C14H14S2.C14H15S2.2C13H12OS2.C13H12S2.C7H8OS.C7H8S.2H2O/c1-12-4-6-13(7-5-12)16-14-8-10-15(11-9-14)17(2)3;1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;1-15-12-8-10-14(11-9-12)16(2)13-6-4-3-5-7-13;2*1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11;1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;1-9(8)7-5-3-2-4-6-7;1-8-7-5-3-2-4-6-7;;/h4-11H,1-3H3;3-10H,1-2H3;3-11H,1-2H3;2*2-10H,1H3;2-10H,1H3;2-6H,1H3;2-6H,1H3;2*1H2/q+1;;+1;;;;;;;/p+2
InChIKeyVDQLGYGFAKXYKI-UHFFFAOYSA-P
XLogP27.44
TPSA114.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.82
LogP ≤ 527.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate?
The IUPAC name of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate (CID 158542622) is dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate.
What is the SMILES notation for dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate?
The canonical SMILES for dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate is CS(=O)c1ccc(Sc2ccccc2)cc1.CS(=O)c1ccc(Sc2ccccc2)cc1.CS(=O)c1ccccc1.CSc1ccc(Sc2ccc(C)cc2)cc1.CSc1ccc(Sc2ccccc2)cc1.CSc1ccc([S+](C)c2ccccc2)cc1.CSc1ccccc1.Cc1ccc(Sc2ccc([S+](C)C)cc2)cc1.O.O.[H+].[H+].
What is the InChIKey of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate?
The InChIKey is VDQLGYGFAKXYKI-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H17S2.C14H14S2.C14H15S2.2C13H12OS2.C13H12S2.C7H8OS.C7H8S.2H2O/c1-12-4-6-13(7-5-12)16-14-8-10-15(11-9-14)17(2)3;1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;1-15-12-8-10-14(11-9-12)16(2)13-6-4-3-5-7-13;2*1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11;1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;1-9(8)7-5-3-2-4-6-7;1-8-7-5-3-2-4-6-7;;/h4-11H,1-3H3;3-10H,1-2H3;3-11H,1-2H3;2*2-10H,1H3;2-10H,1H3;2-6H,1H3;2-6H,1H3;2*1H2/q+1;;+1;;;;;;;/p+2.
What are the key properties of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate?
dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate has a molecular weight of 1786.82 g/mol, XLogP of 27.44, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;hydron;methyl-(4-methylsulfanylphenyl)-phenylsulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;methylsulfanylbenzene;1-methylsulfanyl-4-phenylsulfanylbenzene;methylsulfinylbenzene;bis(1-methylsulfinyl-4-phenylsulfanylbenzene);dihydrate is sourced from PubChem (CID 158542622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).