2-tert-butyl-5-methylbenzenethiol

C11H16S — CID 10797471

IUPAC2-tert-butyl-5-methylbenzenethiol
SMILESCc1ccc(C(C)(C)C)c(S)c1
InChIInChI=1S/C11H16S/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
InChIKeyXRKCPKIAFTXNON-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.58
Rot. Bonds

About 2-tert-butyl-5-methylbenzenethiol

2-tert-butyl-5-methylbenzenethiol (PubChem CID 10797471) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methylbenzenethiol.

Molecular Properties

Compound Name2-tert-butyl-5-methylbenzenethiol
PubChem CID10797471
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2-tert-butyl-5-methylbenzenethiol
SMILESCc1ccc(C(C)(C)C)c(S)c1
InChIInChI=1S/C11H16S/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
InChIKeyXRKCPKIAFTXNON-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 2-tert-butyl-5-methylbenzenethiol?
The IUPAC name of 2-tert-butyl-5-methylbenzenethiol (CID 10797471) is 2-tert-butyl-5-methylbenzenethiol.
What is the SMILES notation for 2-tert-butyl-5-methylbenzenethiol?
The canonical SMILES for 2-tert-butyl-5-methylbenzenethiol is Cc1ccc(C(C)(C)C)c(S)c1.
What is the InChIKey of 2-tert-butyl-5-methylbenzenethiol?
The InChIKey is XRKCPKIAFTXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3.
What are the key properties of 2-tert-butyl-5-methylbenzenethiol?
2-tert-butyl-5-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 2-tert-butyl-5-methylbenzenethiol is sourced from PubChem (CID 10797471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).