2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol

C13H20OS — CID 171921851

IUPAC2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol
SMILESCC(C)Oc1ccccc1CC(C)(C)S
InChIInChI=1S/C13H20OS/c1-10(2)14-12-8-6-5-7-11(12)9-13(3,4)15/h5-8,10,15H,9H2,1-4H3
InChIKeyCNCGVLAYYPUNPG-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.72
Rot. Bonds4

About 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol

2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol (PubChem CID 171921851) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol.

Molecular Properties

Compound Name2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol
PubChem CID171921851
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol
SMILESCC(C)Oc1ccccc1CC(C)(C)S
InChIInChI=1S/C13H20OS/c1-10(2)14-12-8-6-5-7-11(12)9-13(3,4)15/h5-8,10,15H,9H2,1-4H3
InChIKeyCNCGVLAYYPUNPG-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 150106803
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N-(1-amino-2-methylpropan-2-yl)-2-(2-propan-2-yloxyphenyl)acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol?
The IUPAC name of 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol (CID 171921851) is 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol.
What is the SMILES notation for 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol?
The canonical SMILES for 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol is CC(C)Oc1ccccc1CC(C)(C)S.
What is the InChIKey of 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol?
The InChIKey is CNCGVLAYYPUNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-10(2)14-12-8-6-5-7-11(12)9-13(3,4)15/h5-8,10,15H,9H2,1-4H3.
What are the key properties of 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol?
2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol has a molecular weight of 224.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-propan-2-yloxyphenyl)propane-2-thiol is sourced from PubChem (CID 171921851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).