2-tert-butyl-4-(3-methylsulfanylpropyl)phenol

C14H22OS — CID 130368676

IUPAC2-tert-butyl-4-(3-methylsulfanylpropyl)phenol
SMILESCSCCCc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H22OS/c1-14(2,3)12-10-11(6-5-9-16-4)7-8-13(12)15/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyBHYWJQGXPXHPSO-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.99
Rot. Bonds4

About 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol

2-tert-butyl-4-(3-methylsulfanylpropyl)phenol (PubChem CID 130368676) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-(3-methylsulfanylpropyl)phenol
PubChem CID130368676
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2-tert-butyl-4-(3-methylsulfanylpropyl)phenol
SMILESCSCCCc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H22OS/c1-14(2,3)12-10-11(6-5-9-16-4)7-8-13(12)15/h7-8,10,15H,5-6,9H2,1-4H3
InChIKeyBHYWJQGXPXHPSO-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.99
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

2-tert-butyl-4-pentylphenol
CID 19933254
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816
4-(3-hydroxypropyl)-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 22734658
2-tert-butylphenol;1-methylsulfanylbutane
CID 174325017
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
CID 59639111
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol?
The IUPAC name of 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol (CID 130368676) is 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol.
What is the SMILES notation for 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol?
The canonical SMILES for 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol is CSCCCc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol?
The InChIKey is BHYWJQGXPXHPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-14(2,3)12-10-11(6-5-9-16-4)7-8-13(12)15/h7-8,10,15H,5-6,9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol?
2-tert-butyl-4-(3-methylsulfanylpropyl)phenol has a molecular weight of 238.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-methylsulfanylpropyl)phenol is sourced from PubChem (CID 130368676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).