1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene

C13H10FNO2S — CID 22137895

IUPAC1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2cccc(F)c2)cc1
InChIInChI=1S/C13H10FNO2S/c14-11-3-1-2-10(8-11)9-18-13-6-4-12(5-7-13)15(16)17/h1-8H,9H2
InChIKeyDHLAAIMXIHJBQV-UHFFFAOYSA-N
MW263.29 g/mol
LogP4.03
Rot. Bonds4

About 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene

1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 22137895) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID22137895
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2cccc(F)c2)cc1
InChIInChI=1S/C13H10FNO2S/c14-11-3-1-2-10(8-11)9-18-13-6-4-12(5-7-13)15(16)17/h1-8H,9H2
InChIKeyDHLAAIMXIHJBQV-UHFFFAOYSA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 22137895) is 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene is O=[N+]([O-])c1ccc(SCc2cccc(F)c2)cc1.
What is the InChIKey of 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is DHLAAIMXIHJBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-11-3-1-2-10(8-11)9-18-13-6-4-12(5-7-13)15(16)17/h1-8H,9H2.
What are the key properties of 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene?
1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene has a molecular weight of 263.29 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 22137895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).