4-chloro-5-nitro-1-benzothiophene-7-thiol

C8H4ClNO2S2 — CID 130955754

IUPAC4-chloro-5-nitro-1-benzothiophene-7-thiol
SMILESO=[N+]([O-])c1cc(S)c2sccc2c1Cl
InChIInChI=1S/C8H4ClNO2S2/c9-7-4-1-2-14-8(4)6(13)3-5(7)10(11)12/h1-3,13H
InChIKeyNJBAQBQEZVDWCK-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.75
Rot. Bonds1

About 4-chloro-5-nitro-1-benzothiophene-7-thiol

4-chloro-5-nitro-1-benzothiophene-7-thiol (PubChem CID 130955754) has the molecular formula C8H4ClNO2S2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-chloro-5-nitro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-chloro-5-nitro-1-benzothiophene-7-thiol
PubChem CID130955754
Molecular FormulaC8H4ClNO2S2
Molecular Weight245.71 g/mol
Exact Mass244.94
IUPAC Name4-chloro-5-nitro-1-benzothiophene-7-thiol
SMILESO=[N+]([O-])c1cc(S)c2sccc2c1Cl
InChIInChI=1S/C8H4ClNO2S2/c9-7-4-1-2-14-8(4)6(13)3-5(7)10(11)12/h1-3,13H
InChIKeyNJBAQBQEZVDWCK-UHFFFAOYSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-chloro-6-nitro-1-benzothiophene-5-thiol
CID 131145101
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392
4-iodo-6-nitro-1-benzothiophene-5-thiol
CID 130898869
5-chloro-7-methyl-4-nitro-1-benzothiophene
CID 131091408
5-bromo-6-nitro-1-benzothiophene-4-thiol
CID 130884239
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
4-methyl-6-nitro-1-benzothiophen-7-ol
CID 130866337
6-amino-7-chloro-1-benzothiophene-4-thiol
CID 130803456
1-chloro-7-methyl-2,4-dinitronaphthalene
CID 165356913
4-chloro-7-ethoxy-1-benzothiophene-5-thiol
CID 131096748
4-chloro-5-nitro-2,1-benzothiazole
CID 134094640
5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130839129

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitro-1-benzothiophene-7-thiol?
The IUPAC name of 4-chloro-5-nitro-1-benzothiophene-7-thiol (CID 130955754) is 4-chloro-5-nitro-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-chloro-5-nitro-1-benzothiophene-7-thiol?
The canonical SMILES for 4-chloro-5-nitro-1-benzothiophene-7-thiol is O=[N+]([O-])c1cc(S)c2sccc2c1Cl.
What is the InChIKey of 4-chloro-5-nitro-1-benzothiophene-7-thiol?
The InChIKey is NJBAQBQEZVDWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2S2/c9-7-4-1-2-14-8(4)6(13)3-5(7)10(11)12/h1-3,13H.
What are the key properties of 4-chloro-5-nitro-1-benzothiophene-7-thiol?
4-chloro-5-nitro-1-benzothiophene-7-thiol has a molecular weight of 245.71 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitro-1-benzothiophene-7-thiol is sourced from PubChem (CID 130955754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).