1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene

C13H8Cl2FNO2S — CID 588747

IUPAC1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H8Cl2FNO2S/c14-8-4-5-13(12(6-8)17(18)19)20-7-9-10(15)2-1-3-11(9)16/h1-6H,7H2
InChIKeyKAHYYWMLZHZLQU-UHFFFAOYSA-N
MW332.18 g/mol
LogP5.33
Rot. Bonds4

About 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene

1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene (PubChem CID 588747) has the molecular formula C13H8Cl2FNO2S and a molecular weight of 332.18 g/mol. Its IUPAC name is 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene
PubChem CID588747
Molecular FormulaC13H8Cl2FNO2S
Molecular Weight332.18 g/mol
Exact Mass330.96
IUPAC Name1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H8Cl2FNO2S/c14-8-4-5-13(12(6-8)17(18)19)20-7-9-10(15)2-1-3-11(9)16/h1-6H,7H2
InChIKeyKAHYYWMLZHZLQU-UHFFFAOYSA-N
XLogP5.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.18
LogP ≤ 55.33
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-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene (CID 588747) is 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene is O=[N+]([O-])c1cc(Cl)ccc1SCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene?
The InChIKey is KAHYYWMLZHZLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FNO2S/c14-8-4-5-13(12(6-8)17(18)19)20-7-9-10(15)2-1-3-11(9)16/h1-6H,7H2.
What are the key properties of 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene?
1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene has a molecular weight of 332.18 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-chloro-2-nitrophenyl)sulfanylmethyl]-3-fluorobenzene is sourced from PubChem (CID 588747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).