4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene

C14H11ClFNO2S — CID 155551703

IUPAC4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(CSCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C14H11ClFNO2S/c15-12-4-3-11(14(16)7-12)9-20-8-10-1-5-13(6-2-10)17(18)19/h1-7H,8-9H2
InChIKeyMUYMVDBSCFICDR-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.82
Rot. Bonds5

About 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene

4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene (PubChem CID 155551703) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.76 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene
PubChem CID155551703
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.76 g/mol
Exact Mass311.02
IUPAC Name4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(CSCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C14H11ClFNO2S/c15-12-4-3-11(14(16)7-12)9-20-8-10-1-5-13(6-2-10)17(18)19/h1-7H,8-9H2
InChIKeyMUYMVDBSCFICDR-UHFFFAOYSA-N
XLogP4.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
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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Related Compounds

4-Chlorophenyl 4-nitrobenzyl sulfone
CID 2817795
4-Chloro-4'-nitrostilbene
CID 5905197
(4-(((4-Chlorobenzyl)thio)methyl)phenyl)(hydroxy)azane oxide
CID 271112
1-[(Benzylsulfanyl)methyl]-4-nitrobenzene
CID 265418
Hydroxy(4-(((4-(hydroxy(oxido)amino)benzyl)thio)methyl)phenyl)azane oxide
CID 238606
4-Chloro-4'-nitro-1,1'-biphenyl
CID 22613
2-Chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 2743668
1-Chloro-4-(((4-nitrophenyl)methyl)thio)benzene
CID 2817792
(E)-1-Chloro-3-(2-(4-nitrophenyl)ethenyl)benzene
CID 6440392
Thiocyanic acid, 4-chloro-2-nitrobenzyl ester
CID 201773
2-(4-Chloro-3-nitrophenyl)-1,3-dithiolane
CID 4961855
1-[(4-Chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene
CID 2730695

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene (CID 155551703) is 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene is O=[N+]([O-])c1ccc(CSCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene?
The InChIKey is MUYMVDBSCFICDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c15-12-4-3-11(14(16)7-12)9-20-8-10-1-5-13(6-2-10)17(18)19/h1-7H,8-9H2.
What are the key properties of 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene?
4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene has a molecular weight of 311.76 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene is sourced from PubChem (CID 155551703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).