2,4,6-tritert-butylbenzenethiol

C18H30S — CID 621824

IUPAC2,4,6-tritert-butylbenzenethiol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S)c(C(C)(C)C)c1
InChIInChI=1S/C18H30S/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
InChIKeyUSBODICZKVQDMW-UHFFFAOYSA-N
MW278.50 g/mol
LogP5.87
Rot. Bonds

About 2,4,6-tritert-butylbenzenethiol

2,4,6-tritert-butylbenzenethiol (PubChem CID 621824) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is 2,4,6-tritert-butylbenzenethiol.

Molecular Properties

Compound Name2,4,6-tritert-butylbenzenethiol
PubChem CID621824
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Name2,4,6-tritert-butylbenzenethiol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S)c(C(C)(C)C)c1
InChIInChI=1S/C18H30S/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
InChIKeyUSBODICZKVQDMW-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 55.87
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 2,4,6-tritert-butylbenzenethiol?
The IUPAC name of 2,4,6-tritert-butylbenzenethiol (CID 621824) is 2,4,6-tritert-butylbenzenethiol.
What is the SMILES notation for 2,4,6-tritert-butylbenzenethiol?
The canonical SMILES for 2,4,6-tritert-butylbenzenethiol is CC(C)(C)c1cc(C(C)(C)C)c(S)c(C(C)(C)C)c1.
What is the InChIKey of 2,4,6-tritert-butylbenzenethiol?
The InChIKey is USBODICZKVQDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3.
What are the key properties of 2,4,6-tritert-butylbenzenethiol?
2,4,6-tritert-butylbenzenethiol has a molecular weight of 278.50 g/mol, XLogP of 5.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butylbenzenethiol is sourced from PubChem (CID 621824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).