2-methylthionin-1-ium;chloride;pentahydrate

C9H21ClO5S — CID 86670913

IUPAC2-methylthionin-1-ium;chloride;pentahydrate
SMILESCc1ccccccc[sH+]1.O.O.O.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.5H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;;;/h2-8H,1H3;1H;5*1H2
InChIKeyPHJDZMKGNDSNQH-UHFFFAOYSA-N
MW276.78 g/mol
LogP-4.21
Rot. Bonds

About 2-methylthionin-1-ium;chloride;pentahydrate

2-methylthionin-1-ium;chloride;pentahydrate (PubChem CID 86670913) has the molecular formula C9H21ClO5S and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-methylthionin-1-ium;chloride;pentahydrate.

Molecular Properties

Compound Name2-methylthionin-1-ium;chloride;pentahydrate
PubChem CID86670913
Molecular FormulaC9H21ClO5S
Molecular Weight276.78 g/mol
Exact Mass276.08
IUPAC Name2-methylthionin-1-ium;chloride;pentahydrate
SMILESCc1ccccccc[sH+]1.O.O.O.O.O.[Cl-]
InChIInChI=1S/C9H10S.ClH.5H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;;;/h2-8H,1H3;1H;5*1H2
InChIKeyPHJDZMKGNDSNQH-UHFFFAOYSA-N
XLogP-4.21
TPSA157.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 5-4.21
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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Frequently Asked Questions

What is the IUPAC name of 2-methylthionin-1-ium;chloride;pentahydrate?
The IUPAC name of 2-methylthionin-1-ium;chloride;pentahydrate (CID 86670913) is 2-methylthionin-1-ium;chloride;pentahydrate.
What is the SMILES notation for 2-methylthionin-1-ium;chloride;pentahydrate?
The canonical SMILES for 2-methylthionin-1-ium;chloride;pentahydrate is Cc1ccccccc[sH+]1.O.O.O.O.O.[Cl-].
What is the InChIKey of 2-methylthionin-1-ium;chloride;pentahydrate?
The InChIKey is PHJDZMKGNDSNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S.ClH.5H2O/c1-9-7-5-3-2-4-6-8-10-9;;;;;;/h2-8H,1H3;1H;5*1H2.
What are the key properties of 2-methylthionin-1-ium;chloride;pentahydrate?
2-methylthionin-1-ium;chloride;pentahydrate has a molecular weight of 276.78 g/mol, XLogP of -4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthionin-1-ium;chloride;pentahydrate is sourced from PubChem (CID 86670913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).