2-(4-tert-butylphenyl)benzenethiol

C16H18S — CID 22566543

IUPAC2-(4-tert-butylphenyl)benzenethiol
SMILESCC(C)(C)c1ccc(-c2ccccc2S)cc1
InChIInChI=1S/C16H18S/c1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17/h4-11,17H,1-3H3
InChIKeyLUHWUILRMQMDKX-UHFFFAOYSA-N
MW242.39 g/mol
LogP4.94
Rot. Bonds1

About 2-(4-tert-butylphenyl)benzenethiol

2-(4-tert-butylphenyl)benzenethiol (PubChem CID 22566543) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)benzenethiol.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)benzenethiol
PubChem CID22566543
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name2-(4-tert-butylphenyl)benzenethiol
SMILESCC(C)(C)c1ccc(-c2ccccc2S)cc1
InChIInChI=1S/C16H18S/c1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17/h4-11,17H,1-3H3
InChIKeyLUHWUILRMQMDKX-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.94
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-(4-tert-butylphenyl)benzenethiol?
The IUPAC name of 2-(4-tert-butylphenyl)benzenethiol (CID 22566543) is 2-(4-tert-butylphenyl)benzenethiol.
What is the SMILES notation for 2-(4-tert-butylphenyl)benzenethiol?
The canonical SMILES for 2-(4-tert-butylphenyl)benzenethiol is CC(C)(C)c1ccc(-c2ccccc2S)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)benzenethiol?
The InChIKey is LUHWUILRMQMDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17/h4-11,17H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)benzenethiol?
2-(4-tert-butylphenyl)benzenethiol has a molecular weight of 242.39 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)benzenethiol is sourced from PubChem (CID 22566543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).