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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane

C119H154O4S8+8 — CID 158165802

IUPAC2,6-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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane
SMILESCCCC1CCC[S+]1c1ccc(C)c2ccccc12.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.Cc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.Cc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C20H23S.C18H23S.2C15H17S.C14H20OS.C13H18OS.2C12H16OS/c1-13-6-9-20(17-5-3-2-4-16(13)17)21-11-18-14-7-8-15(10-14)19(18)12-21;1-3-7-15-8-6-13-19(15)18-12-11-14(2)16-9-4-5-10-17(16)18;2*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;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;2*1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h2-6,9,14-15,18-19H,7-8,10-12H2,1H3;4-5,9-12,15H,3,6-8,13H2,1-2H3;2*2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3/q4*+1;;;;/p+4
InChIKeyFWVDEWHJDOUEDN-UHFFFAOYSA-R
MW1905.07 g/mol
LogP30.01
Rot. Bonds10

About 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane

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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane (PubChem CID 158165802) has the molecular formula C119H154O4S8+8 and a molecular weight of 1905.07 g/mol. Its IUPAC name is 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name2,6-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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane
PubChem CID158165802
Molecular FormulaC119H154O4S8+8
Molecular Weight1905.07 g/mol
Exact Mass1902.96
IUPAC Name2,6-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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane
SMILESCCCC1CCC[S+]1c1ccc(C)c2ccccc12.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.Cc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.Cc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C20H23S.C18H23S.2C15H17S.C14H20OS.C13H18OS.2C12H16OS/c1-13-6-9-20(17-5-3-2-4-16(13)17)21-11-18-14-7-8-15(10-14)19(18)12-21;1-3-7-15-8-6-13-19(15)18-12-11-14(2)16-9-4-5-10-17(16)18;2*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;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;2*1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h2-6,9,14-15,18-19H,7-8,10-12H2,1H3;4-5,9-12,15H,3,6-8,13H2,1-2H3;2*2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3/q4*+1;;;;/p+4
InChIKeyFWVDEWHJDOUEDN-UHFFFAOYSA-R
XLogP30.01
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001905.07
LogP ≤ 530.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?
The IUPAC name of 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane (CID 158165802) is 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?
The canonical SMILES for 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane is CCCC1CCC[S+]1c1ccc(C)c2ccccc12.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.Cc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.Cc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?
The InChIKey is FWVDEWHJDOUEDN-UHFFFAOYSA-R. The full InChI is InChI=1S/C20H23S.C18H23S.2C15H17S.C14H20OS.C13H18OS.2C12H16OS/c1-13-6-9-20(17-5-3-2-4-16(13)17)21-11-18-14-7-8-15(10-14)19(18)12-21;1-3-7-15-8-6-13-19(15)18-12-11-14(2)16-9-4-5-10-17(16)18;2*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;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;2*1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h2-6,9,14-15,18-19H,7-8,10-12H2,1H3;4-5,9-12,15H,3,6-8,13H2,1-2H3;2*2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;2*7-8H,3-6H2,1-2H3/q4*+1;;;;/p+4.
What are the key properties of 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?
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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane has a molecular weight of 1905.07 g/mol, XLogP of 30.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium;bis(1-(4-methylnaphthalen-1-yl)thiolan-1-ium);4-(4-methylnaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 158165802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).