1,2,2,6,6-pentamethylthian-1-ium

C10H21S+ — CID 3056937

IUPAC1,2,2,6,6-pentamethylthian-1-ium
SMILESC[S+]1C(C)(C)CCCC1(C)C
InChIInChI=1S/C10H21S/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3/q+1
InChIKeySFTCLNVWJMQKJE-UHFFFAOYSA-N
MW173.34 g/mol
LogP2.98
Rot. Bonds

About 1,2,2,6,6-pentamethylthian-1-ium

1,2,2,6,6-pentamethylthian-1-ium (PubChem CID 3056937) has the molecular formula C10H21S+ and a molecular weight of 173.34 g/mol. Its IUPAC name is 1,2,2,6,6-pentamethylthian-1-ium.

Molecular Properties

Compound Name1,2,2,6,6-pentamethylthian-1-ium
PubChem CID3056937
Molecular FormulaC10H21S+
Molecular Weight173.34 g/mol
Exact Mass173.14
IUPAC Name1,2,2,6,6-pentamethylthian-1-ium
SMILESC[S+]1C(C)(C)CCCC1(C)C
InChIInChI=1S/C10H21S/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3/q+1
InChIKeySFTCLNVWJMQKJE-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,2,6,6-pentamethylthian-1-ium 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 1,2,2,6,6-pentamethylthian-1-ium?
The IUPAC name of 1,2,2,6,6-pentamethylthian-1-ium (CID 3056937) is 1,2,2,6,6-pentamethylthian-1-ium.
What is the SMILES notation for 1,2,2,6,6-pentamethylthian-1-ium?
The canonical SMILES for 1,2,2,6,6-pentamethylthian-1-ium is C[S+]1C(C)(C)CCCC1(C)C.
What is the InChIKey of 1,2,2,6,6-pentamethylthian-1-ium?
The InChIKey is SFTCLNVWJMQKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21S/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3/q+1.
What are the key properties of 1,2,2,6,6-pentamethylthian-1-ium?
1,2,2,6,6-pentamethylthian-1-ium has a molecular weight of 173.34 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6,6-pentamethylthian-1-ium is sourced from PubChem (CID 3056937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).