2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium

C30H43S+ — CID 162407021

IUPAC2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium
SMILESCc1cc(C23CC4CC(C)(CC(C)(C4)C2)C3)[s+]c(C23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C30H43S/c1-20-6-23(29-12-21-8-25(2,16-29)14-26(3,9-21)17-29)31-24(7-20)30-13-22-10-27(4,18-30)15-28(5,11-22)19-30/h6-7,21-22H,8-19H2,1-5H3/q+1
InChIKeySZSDNDLOYBKLFL-UHFFFAOYSA-N
MW435.74 g/mol
LogP8.83
Rot. Bonds2

About 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium

2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium (PubChem CID 162407021) has the molecular formula C30H43S+ and a molecular weight of 435.74 g/mol. Its IUPAC name is 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium.

Molecular Properties

Compound Name2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium
PubChem CID162407021
Molecular FormulaC30H43S+
Molecular Weight435.74 g/mol
Exact Mass435.31
IUPAC Name2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium
SMILESCc1cc(C23CC4CC(C)(CC(C)(C4)C2)C3)[s+]c(C23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C30H43S/c1-20-6-23(29-12-21-8-25(2,16-29)14-26(3,9-21)17-29)31-24(7-20)30-13-22-10-27(4,18-30)15-28(5,11-22)19-30/h6-7,21-22H,8-19H2,1-5H3/q+1
InChIKeySZSDNDLOYBKLFL-UHFFFAOYSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate
CID 162408081
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
1-[chloro-(4-methylphenyl)methyl]-3,5-dimethyladamantane
CID 79998908
2-(3,5-dimethyl-1-adamantyl)-5-methyl-1,3,4-oxadiazole
CID 19552810
4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol
CID 67507205
1-(2-methoxyphenyl)-3,5-dimethyladamantane
CID 59318507
1-[3-(1-adamantyl)-5-methylphenyl]adamantane
CID 178165770
2-(1-chloroethyl)-5-(3,5-dimethyl-1-adamantyl)-1,3-oxazole
CID 79998687
4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
CID 155134523
5-(3,5-dimethyl-1-adamantyl)-1,3,4-thiadiazol-2-amine
CID 44782527
5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole
CID 79986564

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium?
The IUPAC name of 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium (CID 162407021) is 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium.
What is the SMILES notation for 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium?
The canonical SMILES for 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium is Cc1cc(C23CC4CC(C)(CC(C)(C4)C2)C3)[s+]c(C23CC4CC(C)(CC(C)(C4)C2)C3)c1.
What is the InChIKey of 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium?
The InChIKey is SZSDNDLOYBKLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43S/c1-20-6-23(29-12-21-8-25(2,16-29)14-26(3,9-21)17-29)31-24(7-20)30-13-22-10-27(4,18-30)15-28(5,11-22)19-30/h6-7,21-22H,8-19H2,1-5H3/q+1.
What are the key properties of 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium?
2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium has a molecular weight of 435.74 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium is sourced from PubChem (CID 162407021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).