1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene

C9H8Cl2FNO2S — CID 66128055

IUPAC1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1SCCCCl
InChIInChI=1S/C9H8Cl2FNO2S/c10-2-1-3-16-9-5-7(12)6(11)4-8(9)13(14)15/h4-5H,1-3H2
InChIKeyDTROVFSWSVNQMX-UHFFFAOYSA-N
MW284.14 g/mol
LogP4.11
Rot. Bonds5

About 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene

1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene (PubChem CID 66128055) has the molecular formula C9H8Cl2FNO2S and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
PubChem CID66128055
Molecular FormulaC9H8Cl2FNO2S
Molecular Weight284.14 g/mol
Exact Mass282.96
IUPAC Name1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1SCCCCl
InChIInChI=1S/C9H8Cl2FNO2S/c10-2-1-3-16-9-5-7(12)6(11)4-8(9)13(14)15/h4-5H,1-3H2
InChIKeyDTROVFSWSVNQMX-UHFFFAOYSA-N
XLogP4.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438
1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene
CID 66126993
1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63598332
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene
CID 66103130
3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
CID 66115176
3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 66078534

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene?
The IUPAC name of 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene (CID 66128055) is 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene?
The canonical SMILES for 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(F)cc1SCCCCl.
What is the InChIKey of 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene?
The InChIKey is DTROVFSWSVNQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO2S/c10-2-1-3-16-9-5-7(12)6(11)4-8(9)13(14)15/h4-5H,1-3H2.
What are the key properties of 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene?
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene has a molecular weight of 284.14 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene is sourced from PubChem (CID 66128055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).