sodium 2,4,5-trimethylbenzenethiol

C9H12NaS+ — CID 22351999

IUPACsodium 2,4,5-trimethylbenzenethiol
SMILESCc1cc(C)c(S)cc1C.[Na+]
InChIInChI=1S/C9H12S.Na/c1-6-4-8(3)9(10)5-7(6)2;/h4-5,10H,1-3H3;/q;+1
InChIKeyHOGSGRSWSMEDKY-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.10
Rot. Bonds

About sodium 2,4,5-trimethylbenzenethiol

sodium 2,4,5-trimethylbenzenethiol (PubChem CID 22351999) has the molecular formula C9H12NaS+ and a molecular weight of 175.25 g/mol. Its IUPAC name is sodium 2,4,5-trimethylbenzenethiol.

Molecular Properties

Compound Namesodium 2,4,5-trimethylbenzenethiol
PubChem CID22351999
Molecular FormulaC9H12NaS+
Molecular Weight175.25 g/mol
Exact Mass175.06
IUPAC Namesodium 2,4,5-trimethylbenzenethiol
SMILESCc1cc(C)c(S)cc1C.[Na+]
InChIInChI=1S/C9H12S.Na/c1-6-4-8(3)9(10)5-7(6)2;/h4-5,10H,1-3H3;/q;+1
InChIKeyHOGSGRSWSMEDKY-UHFFFAOYSA-N
XLogP-0.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium 2,4,5-trimethylbenzenethiol with MolForge

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

Launch Full Analysis

Related Compounds

2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol
CID 159707765
4-bromo-2,5-dimethylbenzenethiol
CID 54039702
4,5-dimethoxy-2-methylbenzenethiol
CID 43626828
2-bromo-4,5-dimethylbenzenethiol
CID 50999475
methane;1,2,4,5-tetramethylbenzene
CID 162125793
2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol
CID 142349679
ethane;methane;1,2,4,5-tetramethylbenzene
CID 144520627
calcium;1,2,4,5-tetramethylbenzene;dichloride
CID 174947669
3-methylnaphthalene-2-thiol
CID 23290280
2-tert-butyl-4,5-dimethylbenzenethiol
CID 69417288
2,4-dimethyl-5-sulfanylbenzenesulfonamide
CID 67169814
1-(4,5-dimethyl-2-sulfanylphenyl)ethanone
CID 130137149

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,5-trimethylbenzenethiol?
The IUPAC name of sodium 2,4,5-trimethylbenzenethiol (CID 22351999) is sodium 2,4,5-trimethylbenzenethiol.
What is the SMILES notation for sodium 2,4,5-trimethylbenzenethiol?
The canonical SMILES for sodium 2,4,5-trimethylbenzenethiol is Cc1cc(C)c(S)cc1C.[Na+].
What is the InChIKey of sodium 2,4,5-trimethylbenzenethiol?
The InChIKey is HOGSGRSWSMEDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S.Na/c1-6-4-8(3)9(10)5-7(6)2;/h4-5,10H,1-3H3;/q;+1.
What are the key properties of sodium 2,4,5-trimethylbenzenethiol?
sodium 2,4,5-trimethylbenzenethiol has a molecular weight of 175.25 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,5-trimethylbenzenethiol is sourced from PubChem (CID 22351999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).