1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene

C13H9ClFN3S — CID 169326373

IUPAC1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene
SMILES[N-]=[N+]=Nc1ccccc1SCc1cccc(Cl)c1F
InChIInChI=1S/C13H9ClFN3S/c14-10-5-3-4-9(13(10)15)8-19-12-7-2-1-6-11(12)17-18-16/h1-7H,8H2
InChIKeyMGPYZBFIALHXMG-UHFFFAOYSA-N
MW293.75 g/mol
LogP5.71
Rot. Bonds4

About 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene

1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene (PubChem CID 169326373) has the molecular formula C13H9ClFN3S and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene
PubChem CID169326373
Molecular FormulaC13H9ClFN3S
Molecular Weight293.75 g/mol
Exact Mass293.02
IUPAC Name1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene
SMILES[N-]=[N+]=Nc1ccccc1SCc1cccc(Cl)c1F
InChIInChI=1S/C13H9ClFN3S/c14-10-5-3-4-9(13(10)15)8-19-12-7-2-1-6-11(12)17-18-16/h1-7H,8H2
InChIKeyMGPYZBFIALHXMG-UHFFFAOYSA-N
XLogP5.71
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.75
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-chlorophenyl)methylsulfanyl]benzene
CID 169325083
1-azido-2,3-dichlorobenzene
CID 12681402
3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenol
CID 102846473
1-(3-chloro-2-fluorophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
CID 102857673
1-azido-2-(2-phenylethyl)benzene
CID 10059466
1-azido-2-methylbenzene;dichloromethane
CID 174936833
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
(2R)-2-amino-3-[(3-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 102846920
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-6-fluorophenyl]ethanamine
CID 103288688
1-chloro-3-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-2-fluorobenzene
CID 102863748
2-chloro-N'-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]ethanimidamide
CID 169366107
3-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 102855510

Frequently Asked Questions

What is the IUPAC name of 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene?
The IUPAC name of 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene (CID 169326373) is 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene?
The canonical SMILES for 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene is [N-]=[N+]=Nc1ccccc1SCc1cccc(Cl)c1F.
What is the InChIKey of 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene?
The InChIKey is MGPYZBFIALHXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S/c14-10-5-3-4-9(13(10)15)8-19-12-7-2-1-6-11(12)17-18-16/h1-7H,8H2.
What are the key properties of 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene?
1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene has a molecular weight of 293.75 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene is sourced from PubChem (CID 169326373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).