1-azido-2-(3-benzylsulfanylpropyl)benzene

C16H17N3S — CID 10493251

IUPAC1-azido-2-(3-benzylsulfanylpropyl)benzene
SMILES[N-]=[N+]=Nc1ccccc1CCCSCc1ccccc1
InChIInChI=1S/C16H17N3S/c17-19-18-16-11-5-4-9-15(16)10-6-12-20-13-14-7-2-1-3-8-14/h1-5,7-9,11H,6,10,12-13H2
InChIKeyUSGUFUATIJBUHC-UHFFFAOYSA-N
MW283.40 g/mol
LogP5.49
Rot. Bonds7

About 1-azido-2-(3-benzylsulfanylpropyl)benzene

1-azido-2-(3-benzylsulfanylpropyl)benzene (PubChem CID 10493251) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-azido-2-(3-benzylsulfanylpropyl)benzene.

Molecular Properties

Compound Name1-azido-2-(3-benzylsulfanylpropyl)benzene
PubChem CID10493251
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-azido-2-(3-benzylsulfanylpropyl)benzene
SMILES[N-]=[N+]=Nc1ccccc1CCCSCc1ccccc1
InChIInChI=1S/C16H17N3S/c17-19-18-16-11-5-4-9-15(16)10-6-12-20-13-14-7-2-1-3-8-14/h1-5,7-9,11H,6,10,12-13H2
InChIKeyUSGUFUATIJBUHC-UHFFFAOYSA-N
XLogP5.49
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.40
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-azido-2-(2-phenylethyl)benzene
CID 10059466
2-(3-benzylsulfanylpropyl)phenol
CID 15322693
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
2-azidoethylsulfanylmethylbenzene
CID 61397143
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
3-(2-azidophenyl)-N-ethylpropan-1-amine
CID 11790330
4-(2-azidophenyl)butylcarbamic acid
CID 121416300
(2-azidophenyl)methanamine
CID 10997194
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
(2S)-2-amino-4-(2-azidophenyl)butanoic acid
CID 172530036
1-[(2-azidophenyl)methyl]-2-phenylhydrazine
CID 169386568
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-(3-benzylsulfanylpropyl)benzene?
The IUPAC name of 1-azido-2-(3-benzylsulfanylpropyl)benzene (CID 10493251) is 1-azido-2-(3-benzylsulfanylpropyl)benzene.
What is the SMILES notation for 1-azido-2-(3-benzylsulfanylpropyl)benzene?
The canonical SMILES for 1-azido-2-(3-benzylsulfanylpropyl)benzene is [N-]=[N+]=Nc1ccccc1CCCSCc1ccccc1.
What is the InChIKey of 1-azido-2-(3-benzylsulfanylpropyl)benzene?
The InChIKey is USGUFUATIJBUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c17-19-18-16-11-5-4-9-15(16)10-6-12-20-13-14-7-2-1-3-8-14/h1-5,7-9,11H,6,10,12-13H2.
What are the key properties of 1-azido-2-(3-benzylsulfanylpropyl)benzene?
1-azido-2-(3-benzylsulfanylpropyl)benzene has a molecular weight of 283.40 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-(3-benzylsulfanylpropyl)benzene is sourced from PubChem (CID 10493251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).