2-methyl-5-propan-2-ylbenzenethiol

C10H14S — CID 21289556

IUPAC2-methyl-5-propan-2-ylbenzenethiol
SMILESCc1ccc(C(C)C)cc1S
InChIInChI=1S/C10H14S/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChIKeyLPAXQAHKKBQAEP-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.41
Rot. Bonds1

About 2-methyl-5-propan-2-ylbenzenethiol

2-methyl-5-propan-2-ylbenzenethiol (PubChem CID 21289556) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 2-methyl-5-propan-2-ylbenzenethiol.

Molecular Properties

Compound Name2-methyl-5-propan-2-ylbenzenethiol
PubChem CID21289556
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name2-methyl-5-propan-2-ylbenzenethiol
SMILESCc1ccc(C(C)C)cc1S
InChIInChI=1S/C10H14S/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChIKeyLPAXQAHKKBQAEP-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.41
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-methyl-5-propan-2-ylbenzenethiol?
The IUPAC name of 2-methyl-5-propan-2-ylbenzenethiol (CID 21289556) is 2-methyl-5-propan-2-ylbenzenethiol.
What is the SMILES notation for 2-methyl-5-propan-2-ylbenzenethiol?
The canonical SMILES for 2-methyl-5-propan-2-ylbenzenethiol is Cc1ccc(C(C)C)cc1S.
What is the InChIKey of 2-methyl-5-propan-2-ylbenzenethiol?
The InChIKey is LPAXQAHKKBQAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3.
What are the key properties of 2-methyl-5-propan-2-ylbenzenethiol?
2-methyl-5-propan-2-ylbenzenethiol has a molecular weight of 166.29 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-ylbenzenethiol is sourced from PubChem (CID 21289556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).