tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene

C21H43ClN2S — CID 88813383

IUPACtert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene
SMILESCCCCCCCCCCCCSC(C)(CCCCl)/N=N/C(C)(C)C
InChIInChI=1S/C21H43ClN2S/c1-6-7-8-9-10-11-12-13-14-15-19-25-21(5,17-16-18-22)24-23-20(2,3)4/h6-19H2,1-5H3/b24-23+
InChIKeyKIJJIPMKWLWOPK-WCWDXBQESA-N
MW391.11 g/mol
LogP8.63
Rot. Bonds16

About tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene

tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene (PubChem CID 88813383) has the molecular formula C21H43ClN2S and a molecular weight of 391.11 g/mol. Its IUPAC name is tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene.

Molecular Properties

Compound Nametert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene
PubChem CID88813383
Molecular FormulaC21H43ClN2S
Molecular Weight391.11 g/mol
Exact Mass390.28
IUPAC Nametert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene
SMILESCCCCCCCCCCCCSC(C)(CCCCl)/N=N/C(C)(C)C
InChIInChI=1S/C21H43ClN2S/c1-6-7-8-9-10-11-12-13-14-15-19-25-21(5,17-16-18-22)24-23-20(2,3)4/h6-19H2,1-5H3/b24-23+
InChIKeyKIJJIPMKWLWOPK-WCWDXBQESA-N
XLogP8.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.11
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate
CID 88830516
tert-butyl-(5-chloro-2-methylpentan-2-yl)diazene
CID 14315819
7-(3-chloropropyl)-7-methyltridecane
CID 135291324
1-tert-butylsulfanylhexane
CID 12957071
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;pentadecane
CID 174295582
1-chloroicosane;dichlorophosphane
CID 173449796
1-chlorohexane;N,N-dimethylmethanamine
CID 174391589
1-(2-chloroethylsulfanyl)octane
CID 12743198

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene?
The IUPAC name of tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene (CID 88813383) is tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene.
What is the SMILES notation for tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene?
The canonical SMILES for tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene is CCCCCCCCCCCCSC(C)(CCCCl)/N=N/C(C)(C)C.
What is the InChIKey of tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene?
The InChIKey is KIJJIPMKWLWOPK-WCWDXBQESA-N. The full InChI is InChI=1S/C21H43ClN2S/c1-6-7-8-9-10-11-12-13-14-15-19-25-21(5,17-16-18-22)24-23-20(2,3)4/h6-19H2,1-5H3/b24-23+.
What are the key properties of tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene?
tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene has a molecular weight of 391.11 g/mol, XLogP of 8.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(5-chloro-2-dodecylsulfanylpentan-2-yl)diazene is sourced from PubChem (CID 88813383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).