2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol

C103H131O12S9+9 — CID 159134049

About 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol

2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol (PubChem CID 159134049) has the molecular formula C103H131O12S9+9 and a molecular weight of 1849.77 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol.

Molecular Properties

• Compound Name: 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
• PubChem CID: 159134049
• Molecular Formula: C103H131O12S9+9
• Molecular Weight: 1849.77 g/mol
• Exact Mass: 1847.71
• IUPAC Name: 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
• SMILES: CCCC[S+](C)CC(=O)c1ccccc1.C[S+](C)CC(=O)c1ccccc1.C[S+](C)c1ccc(O)c2ccc(O)cc12.C[S+](C)c1ccc(O)c2cccc(O)c12.C[S+](C)c1ccc(O)c2ccccc12.Cc1cc([S+]2CCCC2)cc(C)c1O.OCc1cc([S+]2CCCC2)cc(CO)c1O.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1
• InChI: InChI=1S/C13H19OS.C12H16O3S.2C12H12O2S.C12H16OS.C12H12OS.C10H12OS.C10H13OS.C10H13S/c1-3-4-10-15(2)11-13(14)12-8-6-5-7-9-12;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;1-15(2)11-7-6-9(13)8-4-3-5-10(14)12(8)11;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-12(2)8-10(11)9-6-4-3-5-7-9;1-2-6-10(7-3-1)11-8-4-5-9-11/h5-9H,3-4,10-11H2,1-2H3;5-6,13-14H,1-4,7-8H2;2*3-7H,1-2H3,(H-,13,14);7-8H,3-6H2,1-2H3;3-8H,1-2H3;3-6H,1-2,7-8H2;3-7H,8H2,1-2H3;1-3,6-7H,4-5,8-9H2/q+1;;;;;;;2*+1/p+6
• InChIKey: KHGGRIBWXYJNRA-UHFFFAOYSA-T
• XLogP: 20.97
• TPSA: 236.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1849.77
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;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;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol (CID 159134049) is 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;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;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;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;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol is CCCC[S+](C)CC(=O)c1ccccc1.C[S+](C)CC(=O)c1ccccc1.C[S+](C)c1ccc(O)c2ccc(O)cc12.C[S+](C)c1ccc(O)c2cccc(O)c12.C[S+](C)c1ccc(O)c2ccccc12.Cc1cc([S+]2CCCC2)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;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?

The InChIKey is KHGGRIBWXYJNRA-UHFFFAOYSA-T. The full InChI is InChI=1S/C13H19OS.C12H16O3S.2C12H12O2S.C12H16OS.C12H12OS.C10H12OS.C10H13OS.C10H13S/c1-3-4-10-15(2)11-13(14)12-8-6-5-7-9-12;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;1-15(2)11-7-6-9(13)8-4-3-5-10(14)12(8)11;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-12(2)8-10(11)9-6-4-3-5-7-9;1-2-6-10(7-3-1)11-8-4-5-9-11/h5-9H,3-4,10-11H2,1-2H3;5-6,13-14H,1-4,7-8H2;2*3-7H,1-2H3,(H-,13,14);7-8H,3-6H2,1-2H3;3-8H,1-2H3;3-6H,1-2,7-8H2;3-7H,8H2,1-2H3;1-3,6-7H,4-5,8-9H2/q+1;;;;;;;2*+1/p+6.

What are the key properties of 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?

2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol has a molecular weight of 1849.77 g/mol, XLogP of 20.97, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol is sourced from PubChem (CID 159134049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).