2,3,4,5,6-pentamethylbenzenethiolate

C11H15S- — CID 7128452

IUPAC2,3,4,5,6-pentamethylbenzenethiolate
SMILESCc1c(C)c(C)c([S-])c(C)c1C
InChIInChI=1S/C11H16S/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3/p-1
InChIKeyTZUPAWCZQMMBGH-UHFFFAOYSA-M
MW179.31 g/mol
LogP3.13
Rot. Bonds

About 2,3,4,5,6-pentamethylbenzenethiolate

2,3,4,5,6-pentamethylbenzenethiolate (PubChem CID 7128452) has the molecular formula C11H15S- and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethylbenzenethiolate.

Molecular Properties

Compound Name2,3,4,5,6-pentamethylbenzenethiolate
PubChem CID7128452
Molecular FormulaC11H15S-
Molecular Weight179.31 g/mol
Exact Mass179.09
IUPAC Name2,3,4,5,6-pentamethylbenzenethiolate
SMILESCc1c(C)c(C)c([S-])c(C)c1C
InChIInChI=1S/C11H16S/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3/p-1
InChIKeyTZUPAWCZQMMBGH-UHFFFAOYSA-M
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethylbenzenethiolate?
The IUPAC name of 2,3,4,5,6-pentamethylbenzenethiolate (CID 7128452) is 2,3,4,5,6-pentamethylbenzenethiolate.
What is the SMILES notation for 2,3,4,5,6-pentamethylbenzenethiolate?
The canonical SMILES for 2,3,4,5,6-pentamethylbenzenethiolate is Cc1c(C)c(C)c([S-])c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethylbenzenethiolate?
The InChIKey is TZUPAWCZQMMBGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16S/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3/p-1.
What are the key properties of 2,3,4,5,6-pentamethylbenzenethiolate?
2,3,4,5,6-pentamethylbenzenethiolate has a molecular weight of 179.31 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethylbenzenethiolate is sourced from PubChem (CID 7128452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).