1-(3-azidopropylsulfinyl)-2-fluorobenzene

C9H10FN3OS — CID 61396870

IUPAC1-(3-azidopropylsulfinyl)-2-fluorobenzene
SMILES[N-]=[N+]=NCCCS(=O)c1ccccc1F
InChIInChI=1S/C9H10FN3OS/c10-8-4-1-2-5-9(8)15(14)7-3-6-12-13-11/h1-2,4-5H,3,6-7H2
InChIKeyDFIDZKVZKXPYLN-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.63
Rot. Bonds5

About 1-(3-azidopropylsulfinyl)-2-fluorobenzene

1-(3-azidopropylsulfinyl)-2-fluorobenzene (PubChem CID 61396870) has the molecular formula C9H10FN3OS and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(3-azidopropylsulfinyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-azidopropylsulfinyl)-2-fluorobenzene
PubChem CID61396870
Molecular FormulaC9H10FN3OS
Molecular Weight227.26 g/mol
Exact Mass227.05
IUPAC Name1-(3-azidopropylsulfinyl)-2-fluorobenzene
SMILES[N-]=[N+]=NCCCS(=O)c1ccccc1F
InChIInChI=1S/C9H10FN3OS/c10-8-4-1-2-5-9(8)15(14)7-3-6-12-13-11/h1-2,4-5H,3,6-7H2
InChIKeyDFIDZKVZKXPYLN-UHFFFAOYSA-N
XLogP2.63
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.63
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

2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
CID 115478815
1-fluoro-2-[2-(3-methoxypropoxy)ethylsulfinyl]benzene
CID 103184357
methyl 3-(2-fluorophenyl)sulfinylpropanoate
CID 61303739
1-fluoro-2-(methoxymethylsulfinyl)benzene
CID 65364545
3-azidopropane-1-sulfinate
CID 152765724
1-[2-(2-fluorophenyl)sulfinylethyl]pyrazole
CID 63791757
CID 167681382
CID 167681382
1-(3-azidopropyl)-3-fluoro-2-methylbenzene
CID 59125368
1-[2-[(R)-(2-fluorophenyl)sulfinyl]ethyl]-3-prop-2-enylurea
CID 95353858
2-azido-N-[(2-fluorophenyl)methyl]-N-methylethanamine
CID 61412793
1-(3-azidopropyl)pyridin-2-one
CID 61396635

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylsulfinyl)-2-fluorobenzene?
The IUPAC name of 1-(3-azidopropylsulfinyl)-2-fluorobenzene (CID 61396870) is 1-(3-azidopropylsulfinyl)-2-fluorobenzene.
What is the SMILES notation for 1-(3-azidopropylsulfinyl)-2-fluorobenzene?
The canonical SMILES for 1-(3-azidopropylsulfinyl)-2-fluorobenzene is [N-]=[N+]=NCCCS(=O)c1ccccc1F.
What is the InChIKey of 1-(3-azidopropylsulfinyl)-2-fluorobenzene?
The InChIKey is DFIDZKVZKXPYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3OS/c10-8-4-1-2-5-9(8)15(14)7-3-6-12-13-11/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-(3-azidopropylsulfinyl)-2-fluorobenzene?
1-(3-azidopropylsulfinyl)-2-fluorobenzene has a molecular weight of 227.26 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylsulfinyl)-2-fluorobenzene is sourced from PubChem (CID 61396870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).