2,3,4,5,6-pentamethylbenzenethiol

C11H16S — CID 4868375

IUPAC2,3,4,5,6-pentamethylbenzenethiol
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
InChIKeyTZUPAWCZQMMBGH-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.52
Rot. Bonds

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

2,3,4,5,6-pentamethylbenzenethiol (PubChem CID 4868375) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethylbenzenethiol.

Molecular Properties

Compound Name2,3,4,5,6-pentamethylbenzenethiol
PubChem CID4868375
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2,3,4,5,6-pentamethylbenzenethiol
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
InChIKeyTZUPAWCZQMMBGH-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethylbenzenethiol?
The IUPAC name of 2,3,4,5,6-pentamethylbenzenethiol (CID 4868375) is 2,3,4,5,6-pentamethylbenzenethiol.
What is the SMILES notation for 2,3,4,5,6-pentamethylbenzenethiol?
The canonical SMILES for 2,3,4,5,6-pentamethylbenzenethiol is Cc1c(C)c(C)c(S)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethylbenzenethiol?
The InChIKey is TZUPAWCZQMMBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3.
What are the key properties of 2,3,4,5,6-pentamethylbenzenethiol?
2,3,4,5,6-pentamethylbenzenethiol has a molecular weight of 180.32 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethylbenzenethiol is sourced from PubChem (CID 4868375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).