2-tert-butyl-6-propan-2-ylbenzenethiol

C13H20S — CID 175036123

IUPAC2-tert-butyl-6-propan-2-ylbenzenethiol
SMILESCC(C)c1cccc(C(C)(C)C)c1S
InChIInChI=1S/C13H20S/c1-9(2)10-7-6-8-11(12(10)14)13(3,4)5/h6-9,14H,1-5H3
InChIKeyLGZGOUBLAXLSOB-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.40
Rot. Bonds1

About 2-tert-butyl-6-propan-2-ylbenzenethiol

2-tert-butyl-6-propan-2-ylbenzenethiol (PubChem CID 175036123) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 2-tert-butyl-6-propan-2-ylbenzenethiol.

Molecular Properties

Compound Name2-tert-butyl-6-propan-2-ylbenzenethiol
PubChem CID175036123
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name2-tert-butyl-6-propan-2-ylbenzenethiol
SMILESCC(C)c1cccc(C(C)(C)C)c1S
InChIInChI=1S/C13H20S/c1-9(2)10-7-6-8-11(12(10)14)13(3,4)5/h6-9,14H,1-5H3
InChIKeyLGZGOUBLAXLSOB-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.40
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-butyl-6-propan-2-ylbenzenethiol?
The IUPAC name of 2-tert-butyl-6-propan-2-ylbenzenethiol (CID 175036123) is 2-tert-butyl-6-propan-2-ylbenzenethiol.
What is the SMILES notation for 2-tert-butyl-6-propan-2-ylbenzenethiol?
The canonical SMILES for 2-tert-butyl-6-propan-2-ylbenzenethiol is CC(C)c1cccc(C(C)(C)C)c1S.
What is the InChIKey of 2-tert-butyl-6-propan-2-ylbenzenethiol?
The InChIKey is LGZGOUBLAXLSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-9(2)10-7-6-8-11(12(10)14)13(3,4)5/h6-9,14H,1-5H3.
What are the key properties of 2-tert-butyl-6-propan-2-ylbenzenethiol?
2-tert-butyl-6-propan-2-ylbenzenethiol has a molecular weight of 208.37 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-propan-2-ylbenzenethiol is sourced from PubChem (CID 175036123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).