1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene

C13H8ClF2NO2S — CID 43350570

IUPAC1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H8ClF2NO2S/c14-11-3-1-9(17(18)19)5-8(11)7-20-10-2-4-12(15)13(16)6-10/h1-6H,7H2
InChIKeyLVFCQIACBJDGLX-UHFFFAOYSA-N
MW315.73 g/mol
LogP4.82
Rot. Bonds4

About 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene

1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene (PubChem CID 43350570) has the molecular formula C13H8ClF2NO2S and a molecular weight of 315.73 g/mol. Its IUPAC name is 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
PubChem CID43350570
Molecular FormulaC13H8ClF2NO2S
Molecular Weight315.73 g/mol
Exact Mass314.99
IUPAC Name1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H8ClF2NO2S/c14-11-3-1-9(17(18)19)5-8(11)7-20-10-2-4-12(15)13(16)6-10/h1-6H,7H2
InChIKeyLVFCQIACBJDGLX-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 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene (CID 43350570) is 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(CSc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The InChIKey is LVFCQIACBJDGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO2S/c14-11-3-1-9(17(18)19)5-8(11)7-20-10-2-4-12(15)13(16)6-10/h1-6H,7H2.
What are the key properties of 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene?
1-chloro-2-[(3,4-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 1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene is sourced from PubChem (CID 43350570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).