1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene

C10H10FNO2S — CID 139607990

IUPAC1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene
SMILESCCC(=CSc1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO2S/c1-2-8(12(13)14)7-15-10-6-4-3-5-9(10)11/h3-7H,2H2,1H3
InChIKeyCYVSBIHIPDFEJO-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.45
Rot. Bonds4

About 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene

1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene (PubChem CID 139607990) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene
PubChem CID139607990
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene
SMILESCCC(=CSc1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO2S/c1-2-8(12(13)14)7-15-10-6-4-3-5-9(10)11/h3-7H,2H2,1H3
InChIKeyCYVSBIHIPDFEJO-UHFFFAOYSA-N
XLogP3.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-1-(2-nitrobut-1-enylsulfanyl)benzene
CID 139608035
1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
CID 139608032
2-fluoro-4-[(Z)-2-nitrobut-1-enyl]phenol
CID 107693509
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one
CID 79446136
1-fluoro-2-methyl-3-[(Z)-2-nitro-3-phenylprop-2-enyl]benzene
CID 67773637
4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
CID 76912988
(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
CID 134882071
but-1-ene;1-fluoro-2-nitrobenzene
CID 143489277
1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
1-[(E)-2-chlorooct-1-enyl]sulfanyl-2-nitrobenzene
CID 134935602
3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
CID 66113168

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene?
The IUPAC name of 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene (CID 139607990) is 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene.
What is the SMILES notation for 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene?
The canonical SMILES for 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene is CCC(=CSc1ccccc1F)[N+](=O)[O-].
What is the InChIKey of 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene?
The InChIKey is CYVSBIHIPDFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c1-2-8(12(13)14)7-15-10-6-4-3-5-9(10)11/h3-7H,2H2,1H3.
What are the key properties of 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene?
1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene has a molecular weight of 227.26 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene is sourced from PubChem (CID 139607990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).