2-fluoro-3-nitro-5-sulfanylbenzonitrile

C7H3FN2O2S — CID 171012348

IUPAC2-fluoro-3-nitro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc([N+](=O)[O-])c1F
InChIInChI=1S/C7H3FN2O2S/c8-7-4(3-9)1-5(13)2-6(7)10(11)12/h1-2,13H
InChIKeyUOLTVXYVNAXHCR-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.89
Rot. Bonds1

About 2-fluoro-3-nitro-5-sulfanylbenzonitrile

2-fluoro-3-nitro-5-sulfanylbenzonitrile (PubChem CID 171012348) has the molecular formula C7H3FN2O2S and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-fluoro-3-nitro-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-nitro-5-sulfanylbenzonitrile
PubChem CID171012348
Molecular FormulaC7H3FN2O2S
Molecular Weight198.18 g/mol
Exact Mass197.99
IUPAC Name2-fluoro-3-nitro-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)cc([N+](=O)[O-])c1F
InChIInChI=1S/C7H3FN2O2S/c8-7-4(3-9)1-5(13)2-6(7)10(11)12/h1-2,13H
InChIKeyUOLTVXYVNAXHCR-UHFFFAOYSA-N
XLogP1.89
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-iodo-3-nitro-5-sulfanylbenzonitrile
CID 171026596
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
2-fluoro-3-nitrobenzonitrile
CID 23291017
2-fluoro-3-iodo-5-sulfanylbenzonitrile
CID 171021294
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile
CID 64770350
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
3-nitro-2-sulfanylbenzonitrile
CID 91874106
2,4-diformyl-5-nitrobenzonitrile
CID 170996405
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
4,5-dibromo-2-nitrobenzonitrile
CID 165358777

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-nitro-5-sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-3-nitro-5-sulfanylbenzonitrile (CID 171012348) is 2-fluoro-3-nitro-5-sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-3-nitro-5-sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-3-nitro-5-sulfanylbenzonitrile is N#Cc1cc(S)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-3-nitro-5-sulfanylbenzonitrile?
The InChIKey is UOLTVXYVNAXHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FN2O2S/c8-7-4(3-9)1-5(13)2-6(7)10(11)12/h1-2,13H.
What are the key properties of 2-fluoro-3-nitro-5-sulfanylbenzonitrile?
2-fluoro-3-nitro-5-sulfanylbenzonitrile has a molecular weight of 198.18 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-nitro-5-sulfanylbenzonitrile is sourced from PubChem (CID 171012348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).