1-(3-azidopropylsulfanyl)-4-nitrobenzene

C9H10N4O2S — CID 59154540

IUPAC1-(3-azidopropylsulfanyl)-4-nitrobenzene
SMILES[N-]=[N+]=NCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O2S/c10-12-11-6-1-7-16-9-4-2-8(3-5-9)13(14)15/h2-5H,1,6-7H2
InChIKeyCRSOKBSJEALSPE-UHFFFAOYSA-N
MW238.27 g/mol
LogP3.39
Rot. Bonds6

About 1-(3-azidopropylsulfanyl)-4-nitrobenzene

1-(3-azidopropylsulfanyl)-4-nitrobenzene (PubChem CID 59154540) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-(3-azidopropylsulfanyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-azidopropylsulfanyl)-4-nitrobenzene
PubChem CID59154540
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1-(3-azidopropylsulfanyl)-4-nitrobenzene
SMILES[N-]=[N+]=NCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O2S/c10-12-11-6-1-7-16-9-4-2-8(3-5-9)13(14)15/h2-5H,1,6-7H2
InChIKeyCRSOKBSJEALSPE-UHFFFAOYSA-N
XLogP3.39
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
10-azidodecylsulfanylbenzene
CID 134842747
2-(2-azidoethoxy)-5-nitropyridine
CID 59667929
1-(1,3-diazidopropyl)-4-nitrobenzene
CID 11586833

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylsulfanyl)-4-nitrobenzene?
The IUPAC name of 1-(3-azidopropylsulfanyl)-4-nitrobenzene (CID 59154540) is 1-(3-azidopropylsulfanyl)-4-nitrobenzene.
What is the SMILES notation for 1-(3-azidopropylsulfanyl)-4-nitrobenzene?
The canonical SMILES for 1-(3-azidopropylsulfanyl)-4-nitrobenzene is [N-]=[N+]=NCCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-azidopropylsulfanyl)-4-nitrobenzene?
The InChIKey is CRSOKBSJEALSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c10-12-11-6-1-7-16-9-4-2-8(3-5-9)13(14)15/h2-5H,1,6-7H2.
What are the key properties of 1-(3-azidopropylsulfanyl)-4-nitrobenzene?
1-(3-azidopropylsulfanyl)-4-nitrobenzene has a molecular weight of 238.27 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylsulfanyl)-4-nitrobenzene is sourced from PubChem (CID 59154540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).