2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol

C13H20OS — CID 14711850

IUPAC2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol
SMILESCCCSCC(C)c1ccc(O)c(C)c1
InChIInChI=1S/C13H20OS/c1-4-7-15-9-11(3)12-5-6-13(14)10(2)8-12/h5-6,8,11,14H,4,7,9H2,1-3H3
InChIKeyYKTHKSAWLJSAFP-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.95
Rot. Bonds5

About 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol

2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol (PubChem CID 14711850) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol
PubChem CID14711850
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol
SMILESCCCSCC(C)c1ccc(O)c(C)c1
InChIInChI=1S/C13H20OS/c1-4-7-15-9-11(3)12-5-6-13(14)10(2)8-12/h5-6,8,11,14H,4,7,9H2,1-3H3
InChIKeyYKTHKSAWLJSAFP-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol?
The IUPAC name of 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol (CID 14711850) is 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol.
What is the SMILES notation for 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol?
The canonical SMILES for 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol is CCCSCC(C)c1ccc(O)c(C)c1.
What is the InChIKey of 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol?
The InChIKey is YKTHKSAWLJSAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-4-7-15-9-11(3)12-5-6-13(14)10(2)8-12/h5-6,8,11,14H,4,7,9H2,1-3H3.
What are the key properties of 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol?
2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol has a molecular weight of 224.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol is sourced from PubChem (CID 14711850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).