2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol

C95H130O10S8+8 — CID 157204778

IUPAC2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
SMILESC[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.OCc1cc([S+]2CCCC2)cc(CO)c1O.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C14H20OS.C13H18OS.C12H16O3S.C12H12O2S.2C12H16OS.C10H12OS.C10H13S/c1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;13-7-9-5-11(16-3-1-2-4-16)6-10(8-14)12(9)15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;2*1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-6-10(7-3-1)11-8-4-5-9-11/h7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;5-6,13-14H,1-4,7-8H2;3-7H,1-2H3,(H-,13,14);2*7-8H,3-6H2,1-2H3;3-6H,1-2,7-8H2;1-3,6-7H,4-5,8-9H2/q;;;;;;;+1/p+7
InChIKeyARFMCWRITMVGKG-UHFFFAOYSA-U
MW1688.61 g/mol
LogP20.54
Rot. Bonds10

About 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol

2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol (PubChem CID 157204778) has the molecular formula C95H130O10S8+8 and a molecular weight of 1688.61 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol.

Molecular Properties

Compound Name2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
PubChem CID157204778
Molecular FormulaC95H130O10S8+8
Molecular Weight1688.61 g/mol
Exact Mass1686.74
IUPAC Name2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
SMILESC[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.OCc1cc([S+]2CCCC2)cc(CO)c1O.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C14H20OS.C13H18OS.C12H16O3S.C12H12O2S.2C12H16OS.C10H12OS.C10H13S/c1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;13-7-9-5-11(16-3-1-2-4-16)6-10(8-14)12(9)15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;2*1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-6-10(7-3-1)11-8-4-5-9-11/h7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;5-6,13-14H,1-4,7-8H2;3-7H,1-2H3,(H-,13,14);2*7-8H,3-6H2,1-2H3;3-6H,1-2,7-8H2;1-3,6-7H,4-5,8-9H2/q;;;;;;;+1/p+7
InChIKeyARFMCWRITMVGKG-UHFFFAOYSA-U
XLogP20.54
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.61
LogP ≤ 520.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?
The IUPAC name of 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol (CID 157204778) is 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol.
What is the SMILES notation for 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?
The canonical SMILES for 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol is C[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.OCc1cc([S+]2CCCC2)cc(CO)c1O.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1.
What is the InChIKey of 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?
The InChIKey is ARFMCWRITMVGKG-UHFFFAOYSA-U. The full InChI is InChI=1S/C14H20OS.C13H18OS.C12H16O3S.C12H12O2S.2C12H16OS.C10H12OS.C10H13S/c1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;13-7-9-5-11(16-3-1-2-4-16)6-10(8-14)12(9)15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;2*1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-6-10(7-3-1)11-8-4-5-9-11/h7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;5-6,13-14H,1-4,7-8H2;3-7H,1-2H3,(H-,13,14);2*7-8H,3-6H2,1-2H3;3-6H,1-2,7-8H2;1-3,6-7H,4-5,8-9H2/q;;;;;;;+1/p+7.
What are the key properties of 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?
2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol has a molecular weight of 1688.61 g/mol, XLogP of 20.54, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol is sourced from PubChem (CID 157204778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).