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

C25H36N2OS — CID 101369217

IUPAC12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol
SMILESCc1ccc(/N=N/c2ccc(OCCCCCCCCCCCCS)cc2)cc1
InChIInChI=1S/C25H36N2OS/c1-22-12-14-23(15-13-22)26-27-24-16-18-25(19-17-24)28-20-10-8-6-4-2-3-5-7-9-11-21-29/h12-19,29H,2-11,20-21H2,1H3/b27-26+
InChIKeyNEOYKFDJFKWUQE-CYYJNZCTSA-N
MW412.64 g/mol
LogP8.62
Rot. Bonds15

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

12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol (PubChem CID 101369217) has the molecular formula C25H36N2OS and a molecular weight of 412.64 g/mol. Its IUPAC name is 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol.

Molecular Properties

Compound Name12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol
PubChem CID101369217
Molecular FormulaC25H36N2OS
Molecular Weight412.64 g/mol
Exact Mass412.25
IUPAC Name12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol
SMILESCc1ccc(/N=N/c2ccc(OCCCCCCCCCCCCS)cc2)cc1
InChIInChI=1S/C25H36N2OS/c1-22-12-14-23(15-13-22)26-27-24-16-18-25(19-17-24)28-20-10-8-6-4-2-3-5-7-9-11-21-29/h12-19,29H,2-11,20-21H2,1H3/b27-26+
InChIKeyNEOYKFDJFKWUQE-CYYJNZCTSA-N
XLogP8.62
TPSA33.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 58.62
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

(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
CID 101110834
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
(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium
CID 102357955
bis(4-heptoxyphenyl)diazene
CID 13087198
10-[4-[[4-[10-(dimethylamino)decoxy]phenyl]diazenyl]phenoxy]-N,N-dimethyldecan-1-amine
CID 101082704
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol?
The IUPAC name of 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol (CID 101369217) is 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol.
What is the SMILES notation for 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol?
The canonical SMILES for 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol is Cc1ccc(/N=N/c2ccc(OCCCCCCCCCCCCS)cc2)cc1.
What is the InChIKey of 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol?
The InChIKey is NEOYKFDJFKWUQE-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H36N2OS/c1-22-12-14-23(15-13-22)26-27-24-16-18-25(19-17-24)28-20-10-8-6-4-2-3-5-7-9-11-21-29/h12-19,29H,2-11,20-21H2,1H3/b27-26+.
What are the key properties of 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol?
12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol has a molecular weight of 412.64 g/mol, XLogP of 8.62, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol is sourced from PubChem (CID 101369217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).