2,4,6-tributyl-3-sulfanylphenol

C18H30OS — CID 123276718

IUPAC2,4,6-tributyl-3-sulfanylphenol
SMILESCCCCc1cc(CCCC)c(S)c(CCCC)c1O
InChIInChI=1S/C18H30OS/c1-4-7-10-14-13-15(11-8-5-2)18(20)16(17(14)19)12-9-6-3/h13,19-20H,4-12H2,1-3H3
InChIKeyCIEOJBZEBUZZFI-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.71
Rot. Bonds9

About 2,4,6-tributyl-3-sulfanylphenol

2,4,6-tributyl-3-sulfanylphenol (PubChem CID 123276718) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 2,4,6-tributyl-3-sulfanylphenol.

Molecular Properties

Compound Name2,4,6-tributyl-3-sulfanylphenol
PubChem CID123276718
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name2,4,6-tributyl-3-sulfanylphenol
SMILESCCCCc1cc(CCCC)c(S)c(CCCC)c1O
InChIInChI=1S/C18H30OS/c1-4-7-10-14-13-15(11-8-5-2)18(20)16(17(14)19)12-9-6-3/h13,19-20H,4-12H2,1-3H3
InChIKeyCIEOJBZEBUZZFI-UHFFFAOYSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
CID 151617325
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
4-ethyl-3,6-dipentylbenzene-1,2-diol
CID 87912054
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
4,6-dibutyl-2,3-dihydro-1H-inden-5-ol
CID 154132660
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium
CID 150864934
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
3-butyl-6-ethyl-4-propylbenzene-1,2-diol
CID 87876350

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tributyl-3-sulfanylphenol?
The IUPAC name of 2,4,6-tributyl-3-sulfanylphenol (CID 123276718) is 2,4,6-tributyl-3-sulfanylphenol.
What is the SMILES notation for 2,4,6-tributyl-3-sulfanylphenol?
The canonical SMILES for 2,4,6-tributyl-3-sulfanylphenol is CCCCc1cc(CCCC)c(S)c(CCCC)c1O.
What is the InChIKey of 2,4,6-tributyl-3-sulfanylphenol?
The InChIKey is CIEOJBZEBUZZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-4-7-10-14-13-15(11-8-5-2)18(20)16(17(14)19)12-9-6-3/h13,19-20H,4-12H2,1-3H3.
What are the key properties of 2,4,6-tributyl-3-sulfanylphenol?
2,4,6-tributyl-3-sulfanylphenol has a molecular weight of 294.50 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tributyl-3-sulfanylphenol is sourced from PubChem (CID 123276718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).