2,6-dimethyl-4-nonylsulfanylphenol

C17H28OS — CID 66619666

IUPAC2,6-dimethyl-4-nonylsulfanylphenol
SMILESCCCCCCCCCSc1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H28OS/c1-4-5-6-7-8-9-10-11-19-16-12-14(2)17(18)15(3)13-16/h12-13,18H,4-11H2,1-3H3
InChIKeySAPZGULJKZCSNK-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.85
Rot. Bonds9

About 2,6-dimethyl-4-nonylsulfanylphenol

2,6-dimethyl-4-nonylsulfanylphenol (PubChem CID 66619666) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 2,6-dimethyl-4-nonylsulfanylphenol.

Molecular Properties

Compound Name2,6-dimethyl-4-nonylsulfanylphenol
PubChem CID66619666
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name2,6-dimethyl-4-nonylsulfanylphenol
SMILESCCCCCCCCCSc1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H28OS/c1-4-5-6-7-8-9-10-11-19-16-12-14(2)17(18)15(3)13-16/h12-13,18H,4-11H2,1-3H3
InChIKeySAPZGULJKZCSNK-UHFFFAOYSA-N
XLogP5.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.85
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

1-methyl-3,5-bis(pentadecylsulfanyl)benzene
CID 91407117
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
1-ethyl-3,5-bis(hexadecylsulfanyl)benzene
CID 69411388
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
1-butyl-3,5-bis(tridecylsulfanyl)benzene
CID 91029147
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
2,6-dimethyl-4-octadecylphenol
CID 66619575
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nonylsulfanylphenol?
The IUPAC name of 2,6-dimethyl-4-nonylsulfanylphenol (CID 66619666) is 2,6-dimethyl-4-nonylsulfanylphenol.
What is the SMILES notation for 2,6-dimethyl-4-nonylsulfanylphenol?
The canonical SMILES for 2,6-dimethyl-4-nonylsulfanylphenol is CCCCCCCCCSc1cc(C)c(O)c(C)c1.
What is the InChIKey of 2,6-dimethyl-4-nonylsulfanylphenol?
The InChIKey is SAPZGULJKZCSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-4-5-6-7-8-9-10-11-19-16-12-14(2)17(18)15(3)13-16/h12-13,18H,4-11H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-nonylsulfanylphenol?
2,6-dimethyl-4-nonylsulfanylphenol has a molecular weight of 280.48 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nonylsulfanylphenol is sourced from PubChem (CID 66619666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).