(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene

C16H17N3O2S — CID 134880152

IUPAC(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
SMILESCCCCSc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-3-12-22-16-10-6-14(7-11-16)18-17-13-4-8-15(9-5-13)19(20)21/h4-11H,2-3,12H2,1H3/b18-17+
InChIKeyWUTYWHSQLNJSNW-ISLYRVAYSA-N
MW315.40 g/mol
LogP5.90
Rot. Bonds7

About (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene

(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene (PubChem CID 134880152) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
PubChem CID134880152
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
SMILESCCCCSc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-3-12-22-16-10-6-14(7-11-16)18-17-13-4-8-15(9-5-13)19(20)21/h4-11H,2-3,12H2,1H3/b18-17+
InChIKeyWUTYWHSQLNJSNW-ISLYRVAYSA-N
XLogP5.90
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203

Frequently Asked Questions

What is the IUPAC name of (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene?
The IUPAC name of (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene (CID 134880152) is (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene.
What is the SMILES notation for (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene?
The canonical SMILES for (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene is CCCCSc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene?
The InChIKey is WUTYWHSQLNJSNW-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-3-12-22-16-10-6-14(7-11-16)18-17-13-4-8-15(9-5-13)19(20)21/h4-11H,2-3,12H2,1H3/b18-17+.
What are the key properties of (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene?
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene has a molecular weight of 315.40 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylsulfanylphenyl)-(4-nitrophenyl)diazene is sourced from PubChem (CID 134880152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).