[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane

C16H16O4S4-2 — CID 21115364

IUPAC[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)([O-])=S)c(CCc2cc(C)ccc2S(=O)([O-])=S)c1
InChIInChI=1S/C16H18O4S4/c1-11-3-7-15(23(17,18)21)13(9-11)5-6-14-10-12(2)4-8-16(14)24(19,20)22/h3-4,7-10H,5-6H2,1-2H3,(H,17,18,21)(H,19,20,22)/p-2
InChIKeyUGDWKCWUXVGJJC-UHFFFAOYSA-L
MW400.57 g/mol
LogP2.56
Rot. Bonds5

About [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane

[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane (PubChem CID 21115364) has the molecular formula C16H16O4S4-2 and a molecular weight of 400.57 g/mol. Its IUPAC name is [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
PubChem CID21115364
Molecular FormulaC16H16O4S4-2
Molecular Weight400.57 g/mol
Exact Mass399.99
IUPAC Name[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)([O-])=S)c(CCc2cc(C)ccc2S(=O)([O-])=S)c1
InChIInChI=1S/C16H18O4S4/c1-11-3-7-15(23(17,18)21)13(9-11)5-6-14-10-12(2)4-8-16(14)24(19,20)22/h3-4,7-10H,5-6H2,1-2H3,(H,17,18,21)(H,19,20,22)/p-2
InChIKeyUGDWKCWUXVGJJC-UHFFFAOYSA-L
XLogP2.56
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane with MolForge

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Related Compounds

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CID 19769457
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4-methyl-2-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonate
CID 159761716
[2-[2-(hydroxymethyl)-4-methylphenyl]sulfonyl-5-methylphenyl]methanol
CID 54465943
2-but-3-enyl-4-methylbenzenesulfonamide
CID 175817922
2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
CID 71431241
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-[2-(methanesulfonamido)ethyl]-4-methylbenzenesulfonamide
CID 67901778
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
1-[2-(5-methyl-2-methylsulfonylphenyl)ethyl]piperazine
CID 82264703
magnesium 4-methyl-2-[(5-methyl-2-oxidophenyl)methyl]phenolate
CID 147715215
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane (CID 21115364) is [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane is Cc1ccc(S(=O)([O-])=S)c(CCc2cc(C)ccc2S(=O)([O-])=S)c1.
What is the InChIKey of [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is UGDWKCWUXVGJJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H18O4S4/c1-11-3-7-15(23(17,18)21)13(9-11)5-6-14-10-12(2)4-8-16(14)24(19,20)22/h3-4,7-10H,5-6H2,1-2H3,(H,17,18,21)(H,19,20,22)/p-2.
What are the key properties of [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane?
[4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 400.57 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[2-(5-methyl-2-oxidosulfonothioylphenyl)ethyl]phenyl]-oxido-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 21115364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).