12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol

C25H33F3N2OS — CID 101110834

IUPAC12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
SMILESFC(F)(F)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCCS)cc2)cc1
InChIInChI=1S/C25H33F3N2OS/c26-25(27,28)21-11-13-22(14-12-21)29-30-23-15-17-24(18-16-23)31-19-9-7-5-3-1-2-4-6-8-10-20-32/h11-18,32H,1-10,19-20H2/b30-29+
InChIKeyPPNPNHSKUWGWRW-QVIHXGFCSA-N
MW466.61 g/mol
LogP9.33
Rot. Bonds15

About 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol

12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol (PubChem CID 101110834) has the molecular formula C25H33F3N2OS and a molecular weight of 466.61 g/mol. Its IUPAC name is 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol.

Molecular Properties

Compound Name12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
PubChem CID101110834
Molecular FormulaC25H33F3N2OS
Molecular Weight466.61 g/mol
Exact Mass466.23
IUPAC Name12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
SMILESFC(F)(F)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCCS)cc2)cc1
InChIInChI=1S/C25H33F3N2OS/c26-25(27,28)21-11-13-22(14-12-21)29-30-23-15-17-24(18-16-23)31-19-9-7-5-3-1-2-4-6-8-10-20-32/h11-18,32H,1-10,19-20H2/b30-29+
InChIKeyPPNPNHSKUWGWRW-QVIHXGFCSA-N
XLogP9.33
TPSA33.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol
CID 101369217
2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
CID 100945989
[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene
CID 102427562
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone
CID 132517146
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
bis(4-heptoxyphenyl)diazene
CID 13087198

Frequently Asked Questions

What is the IUPAC name of 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol?
The IUPAC name of 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol (CID 101110834) is 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol.
What is the SMILES notation for 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol?
The canonical SMILES for 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol is FC(F)(F)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCCS)cc2)cc1.
What is the InChIKey of 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol?
The InChIKey is PPNPNHSKUWGWRW-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H33F3N2OS/c26-25(27,28)21-11-13-22(14-12-21)29-30-23-15-17-24(18-16-23)31-19-9-7-5-3-1-2-4-6-8-10-20-32/h11-18,32H,1-10,19-20H2/b30-29+.
What are the key properties of 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol?
12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol has a molecular weight of 466.61 g/mol, XLogP of 9.33, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol is sourced from PubChem (CID 101110834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).