2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene

C13H8ClF2NO2S — CID 2743668

IUPAC2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CSc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C13H8ClF2NO2S/c14-11-6-10(17(18)19)3-1-8(11)7-20-13-4-2-9(15)5-12(13)16/h1-6H,7H2
InChIKeyICQDWWVINZWQNY-UHFFFAOYSA-N
MW315.73 g/mol
LogP4.82
Rot. Bonds4

About 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene

2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene (PubChem CID 2743668) has the molecular formula C13H8ClF2NO2S and a molecular weight of 315.73 g/mol. Its IUPAC name is 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
PubChem CID2743668
Molecular FormulaC13H8ClF2NO2S
Molecular Weight315.73 g/mol
Exact Mass314.99
IUPAC Name2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CSc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C13H8ClF2NO2S/c14-11-6-10(17(18)19)3-1-8(11)7-20-13-4-2-9(15)5-12(13)16/h1-6H,7H2
InChIKeyICQDWWVINZWQNY-UHFFFAOYSA-N
XLogP4.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 54.82
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 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The IUPAC name of 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene (CID 2743668) is 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(CSc2ccc(F)cc2F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The InChIKey is ICQDWWVINZWQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO2S/c14-11-6-10(17(18)19)3-1-8(11)7-20-13-4-2-9(15)5-12(13)16/h1-6H,7H2.
What are the key properties of 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene has a molecular weight of 315.73 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene is sourced from PubChem (CID 2743668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).