2-chloro-3-fluoro-4-nitro-1-benzothiophene

C8H3ClFNO2S — CID 131218664

IUPAC2-chloro-3-fluoro-4-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cccc2sc(Cl)c(F)c12
InChIInChI=1S/C8H3ClFNO2S/c9-8-7(10)6-4(11(12)13)2-1-3-5(6)14-8/h1-3H
InChIKeyRCHNMHFREXWJRL-UHFFFAOYSA-N
MW231.63 g/mol
LogP3.60
Rot. Bonds1

About 2-chloro-3-fluoro-4-nitro-1-benzothiophene

2-chloro-3-fluoro-4-nitro-1-benzothiophene (PubChem CID 131218664) has the molecular formula C8H3ClFNO2S and a molecular weight of 231.63 g/mol. Its IUPAC name is 2-chloro-3-fluoro-4-nitro-1-benzothiophene.

Molecular Properties

Compound Name2-chloro-3-fluoro-4-nitro-1-benzothiophene
PubChem CID131218664
Molecular FormulaC8H3ClFNO2S
Molecular Weight231.63 g/mol
Exact Mass230.96
IUPAC Name2-chloro-3-fluoro-4-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cccc2sc(Cl)c(F)c12
InChIInChI=1S/C8H3ClFNO2S/c9-8-7(10)6-4(11(12)13)2-1-3-5(6)14-8/h1-3H
InChIKeyRCHNMHFREXWJRL-UHFFFAOYSA-N
XLogP3.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 53.60
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

2-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130955396
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1,5,9-trinitrotriphenylene
CID 86227277
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
2-fluoro-3-nitrobenzenethiol
CID 150966196
1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
CID 134620271
3,4-dichloro-N-(2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2933416
3-chloro-4-nitro-1H-indole
CID 12049863
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 46311780
2-fluoro-3-nitrobenzonitrile
CID 23291017
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-4-nitro-1-benzothiophene?
The IUPAC name of 2-chloro-3-fluoro-4-nitro-1-benzothiophene (CID 131218664) is 2-chloro-3-fluoro-4-nitro-1-benzothiophene.
What is the SMILES notation for 2-chloro-3-fluoro-4-nitro-1-benzothiophene?
The canonical SMILES for 2-chloro-3-fluoro-4-nitro-1-benzothiophene is O=[N+]([O-])c1cccc2sc(Cl)c(F)c12.
What is the InChIKey of 2-chloro-3-fluoro-4-nitro-1-benzothiophene?
The InChIKey is RCHNMHFREXWJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClFNO2S/c9-8-7(10)6-4(11(12)13)2-1-3-5(6)14-8/h1-3H.
What are the key properties of 2-chloro-3-fluoro-4-nitro-1-benzothiophene?
2-chloro-3-fluoro-4-nitro-1-benzothiophene has a molecular weight of 231.63 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-4-nitro-1-benzothiophene is sourced from PubChem (CID 131218664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).