2-tert-butylphenol;1-methylsulfanylbutane

C15H26OS — CID 174325017

IUPAC2-tert-butylphenol;1-methylsulfanylbutane
SMILESCC(C)(C)c1ccccc1O.CCCCSC
InChIInChI=1S/C10H14O.C5H12S/c1-10(2,3)8-6-4-5-7-9(8)11;1-3-4-5-6-2/h4-7,11H,1-3H3;3-5H2,1-2H3
InChIKeyKXASFGPHURVLCY-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.84
Rot. Bonds3

About 2-tert-butylphenol;1-methylsulfanylbutane

2-tert-butylphenol;1-methylsulfanylbutane (PubChem CID 174325017) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 2-tert-butylphenol;1-methylsulfanylbutane.

Molecular Properties

Compound Name2-tert-butylphenol;1-methylsulfanylbutane
PubChem CID174325017
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name2-tert-butylphenol;1-methylsulfanylbutane
SMILESCC(C)(C)c1ccccc1O.CCCCSC
InChIInChI=1S/C10H14O.C5H12S/c1-10(2,3)8-6-4-5-7-9(8)11;1-3-4-5-6-2/h4-7,11H,1-3H3;3-5H2,1-2H3
InChIKeyKXASFGPHURVLCY-UHFFFAOYSA-N
XLogP4.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.84
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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Related Compounds

CID 172777673
CID 172777673
potassium;2-tert-butylphenol;hydride
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylphenol;1-methylsulfanylbutane?
The IUPAC name of 2-tert-butylphenol;1-methylsulfanylbutane (CID 174325017) is 2-tert-butylphenol;1-methylsulfanylbutane.
What is the SMILES notation for 2-tert-butylphenol;1-methylsulfanylbutane?
The canonical SMILES for 2-tert-butylphenol;1-methylsulfanylbutane is CC(C)(C)c1ccccc1O.CCCCSC.
What is the InChIKey of 2-tert-butylphenol;1-methylsulfanylbutane?
The InChIKey is KXASFGPHURVLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C5H12S/c1-10(2,3)8-6-4-5-7-9(8)11;1-3-4-5-6-2/h4-7,11H,1-3H3;3-5H2,1-2H3.
What are the key properties of 2-tert-butylphenol;1-methylsulfanylbutane?
2-tert-butylphenol;1-methylsulfanylbutane has a molecular weight of 254.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylphenol;1-methylsulfanylbutane is sourced from PubChem (CID 174325017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).