2,6-ditert-butyl-3,4-dimethylbenzenethiol

C16H26S — CID 87823915

IUPAC2,6-ditert-butyl-3,4-dimethylbenzenethiol
SMILESCc1cc(C(C)(C)C)c(S)c(C(C)(C)C)c1C
InChIInChI=1S/C16H26S/c1-10-9-12(15(3,4)5)14(17)13(11(10)2)16(6,7)8/h9,17H,1-8H3
InChIKeyOLMRJPRJCQSHCD-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.19
Rot. Bonds

About 2,6-ditert-butyl-3,4-dimethylbenzenethiol

2,6-ditert-butyl-3,4-dimethylbenzenethiol (PubChem CID 87823915) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-3,4-dimethylbenzenethiol.

Molecular Properties

Compound Name2,6-ditert-butyl-3,4-dimethylbenzenethiol
PubChem CID87823915
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name2,6-ditert-butyl-3,4-dimethylbenzenethiol
SMILESCc1cc(C(C)(C)C)c(S)c(C(C)(C)C)c1C
InChIInChI=1S/C16H26S/c1-10-9-12(15(3,4)5)14(17)13(11(10)2)16(6,7)8/h9,17H,1-8H3
InChIKeyOLMRJPRJCQSHCD-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.19
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 2,6-ditert-butyl-3,4-dimethylbenzenethiol?
The IUPAC name of 2,6-ditert-butyl-3,4-dimethylbenzenethiol (CID 87823915) is 2,6-ditert-butyl-3,4-dimethylbenzenethiol.
What is the SMILES notation for 2,6-ditert-butyl-3,4-dimethylbenzenethiol?
The canonical SMILES for 2,6-ditert-butyl-3,4-dimethylbenzenethiol is Cc1cc(C(C)(C)C)c(S)c(C(C)(C)C)c1C.
What is the InChIKey of 2,6-ditert-butyl-3,4-dimethylbenzenethiol?
The InChIKey is OLMRJPRJCQSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-10-9-12(15(3,4)5)14(17)13(11(10)2)16(6,7)8/h9,17H,1-8H3.
What are the key properties of 2,6-ditert-butyl-3,4-dimethylbenzenethiol?
2,6-ditert-butyl-3,4-dimethylbenzenethiol has a molecular weight of 250.45 g/mol, XLogP of 5.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3,4-dimethylbenzenethiol is sourced from PubChem (CID 87823915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).