2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol

C137H184ClO8S11+11 — CID 161230602

IUPAC2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2C(C)C)c2ccccc12.C[S+](C)c1ccc(O)cc1.C[S+](C)c1ccccc1.C[S+](CCl)c1ccccc1.C[S+](c1ccccc1)C1CCCCC1.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1ccc([S+]2CCCC2)c2ccccc12.OCc1cc([S+]2CCCC2)cc(CO)c1O.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C21H29OS.C18H23OS.C15H17S.C14H20OS.C13H19S.C12H16O3S.C10H12OS.C10H13S.C8H10ClS.C8H10OS.C8H11S/c1-4-5-14-22-19-12-13-21(18-10-7-6-9-17(18)19)23-15-8-11-20(23)16(2)3;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-12-8-9-15(16-10-4-5-11-16)14-7-3-2-6-13(12)14;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;13-7-9-5-11(16-3-1-2-4-16)6-10(8-14)12(9)15;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;1-10(7-9)8-5-3-2-4-6-8;1-10(2)8-5-3-7(9)4-6-8;1-9(2)8-6-4-3-5-7-8/h6-7,9-10,12-13,16,20H,4-5,8,11,14-15H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;2,4-5,8-9,13H,3,6-7,10-11H2,1H3;5-6,13-14H,1-4,7-8H2;3-6H,1-2,7-8H2;1-3,6-7H,4-5,8-9H2;2-6H,7H2,1H3;3-6H,1-2H3;3-7H,1-2H3/q3*+1;;+1;;;2*+1;;+1/p+4
InChIKeyUYRYFUCCZWONCO-UHFFFAOYSA-R
MW2347.16 g/mol
LogP33.52
Rot. Bonds24

About 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol

2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol (PubChem CID 161230602) has the molecular formula C137H184ClO8S11+11 and a molecular weight of 2347.16 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;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;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
PubChem CID161230602
Molecular FormulaC137H184ClO8S11+11
Molecular Weight2347.16 g/mol
Exact Mass2344.05
IUPAC Name2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2C(C)C)c2ccccc12.C[S+](C)c1ccc(O)cc1.C[S+](C)c1ccccc1.C[S+](CCl)c1ccccc1.C[S+](c1ccccc1)C1CCCCC1.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1ccc([S+]2CCCC2)c2ccccc12.OCc1cc([S+]2CCCC2)cc(CO)c1O.Oc1ccc([S+]2CCCC2)cc1.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C21H29OS.C18H23OS.C15H17S.C14H20OS.C13H19S.C12H16O3S.C10H12OS.C10H13S.C8H10ClS.C8H10OS.C8H11S/c1-4-5-14-22-19-12-13-21(18-10-7-6-9-17(18)19)23-15-8-11-20(23)16(2)3;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-12-8-9-15(16-10-4-5-11-16)14-7-3-2-6-13(12)14;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;13-7-9-5-11(16-3-1-2-4-16)6-10(8-14)12(9)15;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;1-10(7-9)8-5-3-2-4-6-8;1-10(2)8-5-3-7(9)4-6-8;1-9(2)8-6-4-3-5-7-8/h6-7,9-10,12-13,16,20H,4-5,8,11,14-15H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;2,4-5,8-9,13H,3,6-7,10-11H2,1H3;5-6,13-14H,1-4,7-8H2;3-6H,1-2,7-8H2;1-3,6-7H,4-5,8-9H2;2-6H,7H2,1H3;3-6H,1-2H3;3-7H,1-2H3/q3*+1;;+1;;;2*+1;;+1/p+4
InChIKeyUYRYFUCCZWONCO-UHFFFAOYSA-R
XLogP33.52
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002347.16
LogP ≤ 533.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;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;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;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;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol (CID 161230602) is 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;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;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;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;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2C(C)C)c2ccccc12.C[S+](C)c1ccc(O)cc1.C[S+](C)c1ccccc1.C[S+](CCl)c1ccccc1.C[S+](c1ccccc1)C1CCCCC1.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1ccc([S+]2CCCC2)c2ccccc12.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;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?
The InChIKey is UYRYFUCCZWONCO-UHFFFAOYSA-R. The full InChI is InChI=1S/C21H29OS.C18H23OS.C15H17S.C14H20OS.C13H19S.C12H16O3S.C10H12OS.C10H13S.C8H10ClS.C8H10OS.C8H11S/c1-4-5-14-22-19-12-13-21(18-10-7-6-9-17(18)19)23-15-8-11-20(23)16(2)3;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-12-8-9-15(16-10-4-5-11-16)14-7-3-2-6-13(12)14;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;13-7-9-5-11(16-3-1-2-4-16)6-10(8-14)12(9)15;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;1-10(7-9)8-5-3-2-4-6-8;1-10(2)8-5-3-7(9)4-6-8;1-9(2)8-6-4-3-5-7-8/h6-7,9-10,12-13,16,20H,4-5,8,11,14-15H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;2,4-5,8-9,13H,3,6-7,10-11H2,1H3;5-6,13-14H,1-4,7-8H2;3-6H,1-2,7-8H2;1-3,6-7H,4-5,8-9H2;2-6H,7H2,1H3;3-6H,1-2H3;3-7H,1-2H3/q3*+1;;+1;;;2*+1;;+1/p+4.
What are the key properties of 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol?
2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol has a molecular weight of 2347.16 g/mol, XLogP of 33.52, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;1-(4-butoxynaphthalen-1-yl)-2-propan-2-ylthiolan-1-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;chloromethyl-methyl-phenylsulfanium;cyclohexyl-methyl-phenylsulfanium;dimethyl(phenyl)sulfanium;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;(4-hydroxyphenyl)-dimethylsulfanium;1-(4-methylnaphthalen-1-yl)thiolan-1-ium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol is sourced from PubChem (CID 161230602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).