2-tert-butyl-3,5-dimethylbenzenethiol

C12H18S — CID 69414331

IUPAC2-tert-butyl-3,5-dimethylbenzenethiol
SMILESCc1cc(C)c(C(C)(C)C)c(S)c1
InChIInChI=1S/C12H18S/c1-8-6-9(2)11(10(13)7-8)12(3,4)5/h6-7,13H,1-5H3
InChIKeyWBHISIBHVXQORD-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.89
Rot. Bonds

About 2-tert-butyl-3,5-dimethylbenzenethiol

2-tert-butyl-3,5-dimethylbenzenethiol (PubChem CID 69414331) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 2-tert-butyl-3,5-dimethylbenzenethiol.

Molecular Properties

Compound Name2-tert-butyl-3,5-dimethylbenzenethiol
PubChem CID69414331
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name2-tert-butyl-3,5-dimethylbenzenethiol
SMILESCc1cc(C)c(C(C)(C)C)c(S)c1
InChIInChI=1S/C12H18S/c1-8-6-9(2)11(10(13)7-8)12(3,4)5/h6-7,13H,1-5H3
InChIKeyWBHISIBHVXQORD-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.89
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-3,5-dimethylbenzenethiol?
The IUPAC name of 2-tert-butyl-3,5-dimethylbenzenethiol (CID 69414331) is 2-tert-butyl-3,5-dimethylbenzenethiol.
What is the SMILES notation for 2-tert-butyl-3,5-dimethylbenzenethiol?
The canonical SMILES for 2-tert-butyl-3,5-dimethylbenzenethiol is Cc1cc(C)c(C(C)(C)C)c(S)c1.
What is the InChIKey of 2-tert-butyl-3,5-dimethylbenzenethiol?
The InChIKey is WBHISIBHVXQORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-8-6-9(2)11(10(13)7-8)12(3,4)5/h6-7,13H,1-5H3.
What are the key properties of 2-tert-butyl-3,5-dimethylbenzenethiol?
2-tert-butyl-3,5-dimethylbenzenethiol has a molecular weight of 194.34 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,5-dimethylbenzenethiol is sourced from PubChem (CID 69414331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).