5-tert-butyl-2-methylbenzenethiol

C11H16S — CID 596868

IUPAC5-tert-butyl-2-methylbenzenethiol
SMILESCc1ccc(C(C)(C)C)cc1S
InChIInChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3
InChIKeyZSBNXOIAJFVXMP-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.58
Rot. Bonds

About 5-tert-butyl-2-methylbenzenethiol

5-tert-butyl-2-methylbenzenethiol (PubChem CID 596868) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 5-tert-butyl-2-methylbenzenethiol.

Molecular Properties

Compound Name5-tert-butyl-2-methylbenzenethiol
PubChem CID596868
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name5-tert-butyl-2-methylbenzenethiol
SMILESCc1ccc(C(C)(C)C)cc1S
InChIInChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3
InChIKeyZSBNXOIAJFVXMP-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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 5-tert-butyl-2-methylbenzenethiol?
The IUPAC name of 5-tert-butyl-2-methylbenzenethiol (CID 596868) is 5-tert-butyl-2-methylbenzenethiol.
What is the SMILES notation for 5-tert-butyl-2-methylbenzenethiol?
The canonical SMILES for 5-tert-butyl-2-methylbenzenethiol is Cc1ccc(C(C)(C)C)cc1S.
What is the InChIKey of 5-tert-butyl-2-methylbenzenethiol?
The InChIKey is ZSBNXOIAJFVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3.
What are the key properties of 5-tert-butyl-2-methylbenzenethiol?
5-tert-butyl-2-methylbenzenethiol has a molecular weight of 180.32 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylbenzenethiol is sourced from PubChem (CID 596868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).