2-tert-butylbenzenethiol

C10H14S — CID 2795032

IUPAC2-tert-butylbenzenethiol
SMILESCC(C)(C)c1ccccc1S
InChIInChI=1S/C10H14S/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
InChIKeyBKMGLHQPYYCKPO-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.27
Rot. Bonds

About 2-tert-butylbenzenethiol

2-tert-butylbenzenethiol (PubChem CID 2795032) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 2-tert-butylbenzenethiol.

Molecular Properties

Compound Name2-tert-butylbenzenethiol
PubChem CID2795032
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name2-tert-butylbenzenethiol
SMILESCC(C)(C)c1ccccc1S
InChIInChI=1S/C10H14S/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
InChIKeyBKMGLHQPYYCKPO-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.27
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-tert-butylbenzenethiol?
The IUPAC name of 2-tert-butylbenzenethiol (CID 2795032) is 2-tert-butylbenzenethiol.
What is the SMILES notation for 2-tert-butylbenzenethiol?
The canonical SMILES for 2-tert-butylbenzenethiol is CC(C)(C)c1ccccc1S.
What is the InChIKey of 2-tert-butylbenzenethiol?
The InChIKey is BKMGLHQPYYCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3.
What are the key properties of 2-tert-butylbenzenethiol?
2-tert-butylbenzenethiol has a molecular weight of 166.29 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzenethiol is sourced from PubChem (CID 2795032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).