2,3,4-tri(propan-2-yl)benzenethiol

C15H24S — CID 19977432

IUPAC2,3,4-tri(propan-2-yl)benzenethiol
SMILESCC(C)c1ccc(S)c(C(C)C)c1C(C)C
InChIInChI=1S/C15H24S/c1-9(2)12-7-8-13(16)15(11(5)6)14(12)10(3)4/h7-11,16H,1-6H3
InChIKeyHYZCPIAJJYGBPG-UHFFFAOYSA-N
MW236.42 g/mol
LogP5.35
Rot. Bonds3

About 2,3,4-tri(propan-2-yl)benzenethiol

2,3,4-tri(propan-2-yl)benzenethiol (PubChem CID 19977432) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 2,3,4-tri(propan-2-yl)benzenethiol.

Molecular Properties

Compound Name2,3,4-tri(propan-2-yl)benzenethiol
PubChem CID19977432
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name2,3,4-tri(propan-2-yl)benzenethiol
SMILESCC(C)c1ccc(S)c(C(C)C)c1C(C)C
InChIInChI=1S/C15H24S/c1-9(2)12-7-8-13(16)15(11(5)6)14(12)10(3)4/h7-11,16H,1-6H3
InChIKeyHYZCPIAJJYGBPG-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.35
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 2,3,4-tri(propan-2-yl)benzenethiol?
The IUPAC name of 2,3,4-tri(propan-2-yl)benzenethiol (CID 19977432) is 2,3,4-tri(propan-2-yl)benzenethiol.
What is the SMILES notation for 2,3,4-tri(propan-2-yl)benzenethiol?
The canonical SMILES for 2,3,4-tri(propan-2-yl)benzenethiol is CC(C)c1ccc(S)c(C(C)C)c1C(C)C.
What is the InChIKey of 2,3,4-tri(propan-2-yl)benzenethiol?
The InChIKey is HYZCPIAJJYGBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-9(2)12-7-8-13(16)15(11(5)6)14(12)10(3)4/h7-11,16H,1-6H3.
What are the key properties of 2,3,4-tri(propan-2-yl)benzenethiol?
2,3,4-tri(propan-2-yl)benzenethiol has a molecular weight of 236.42 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tri(propan-2-yl)benzenethiol is sourced from PubChem (CID 19977432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).