lithium 3-methylbenzenethiolate

C7H7LiS — CID 23688008

IUPAClithium 3-methylbenzenethiolate
SMILESCc1cccc([S-])c1.[Li+]
InChIInChI=1S/C7H8S.Li/c1-6-3-2-4-7(8)5-6;/h2-5,8H,1H3;/q;+1/p-1
InChIKeyVYZMESVLLXGFFE-UHFFFAOYSA-M
MW130.14 g/mol
LogP-1.10
Rot. Bonds

About lithium 3-methylbenzenethiolate

lithium 3-methylbenzenethiolate (PubChem CID 23688008) has the molecular formula C7H7LiS and a molecular weight of 130.14 g/mol. Its IUPAC name is lithium 3-methylbenzenethiolate.

Molecular Properties

Compound Namelithium 3-methylbenzenethiolate
PubChem CID23688008
Molecular FormulaC7H7LiS
Molecular Weight130.14 g/mol
Exact Mass130.04
IUPAC Namelithium 3-methylbenzenethiolate
SMILESCc1cccc([S-])c1.[Li+]
InChIInChI=1S/C7H8S.Li/c1-6-3-2-4-7(8)5-6;/h2-5,8H,1H3;/q;+1/p-1
InChIKeyVYZMESVLLXGFFE-UHFFFAOYSA-M
XLogP-1.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze lithium 3-methylbenzenethiolate 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 lithium 3-methylbenzenethiolate?
The IUPAC name of lithium 3-methylbenzenethiolate (CID 23688008) is lithium 3-methylbenzenethiolate.
What is the SMILES notation for lithium 3-methylbenzenethiolate?
The canonical SMILES for lithium 3-methylbenzenethiolate is Cc1cccc([S-])c1.[Li+].
What is the InChIKey of lithium 3-methylbenzenethiolate?
The InChIKey is VYZMESVLLXGFFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8S.Li/c1-6-3-2-4-7(8)5-6;/h2-5,8H,1H3;/q;+1/p-1.
What are the key properties of lithium 3-methylbenzenethiolate?
lithium 3-methylbenzenethiolate has a molecular weight of 130.14 g/mol, XLogP of -1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methylbenzenethiolate is sourced from PubChem (CID 23688008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).