7-chloro-6-nitro-1-benzothiophene-5-thiol

C8H4ClNO2S2 — CID 131145101

IUPAC7-chloro-6-nitro-1-benzothiophene-5-thiol
SMILESO=[N+]([O-])c1c(S)cc2ccsc2c1Cl
InChIInChI=1S/C8H4ClNO2S2/c9-6-7(10(11)12)5(13)3-4-1-2-14-8(4)6/h1-3,13H
InChIKeyDJWAHMZNHJZQHM-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.75
Rot. Bonds1

About 7-chloro-6-nitro-1-benzothiophene-5-thiol

7-chloro-6-nitro-1-benzothiophene-5-thiol (PubChem CID 131145101) has the molecular formula C8H4ClNO2S2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 7-chloro-6-nitro-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name7-chloro-6-nitro-1-benzothiophene-5-thiol
PubChem CID131145101
Molecular FormulaC8H4ClNO2S2
Molecular Weight245.71 g/mol
Exact Mass244.94
IUPAC Name7-chloro-6-nitro-1-benzothiophene-5-thiol
SMILESO=[N+]([O-])c1c(S)cc2ccsc2c1Cl
InChIInChI=1S/C8H4ClNO2S2/c9-6-7(10(11)12)5(13)3-4-1-2-14-8(4)6/h1-3,13H
InChIKeyDJWAHMZNHJZQHM-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-nitro-1-benzothiophene-5-thiol?
The IUPAC name of 7-chloro-6-nitro-1-benzothiophene-5-thiol (CID 131145101) is 7-chloro-6-nitro-1-benzothiophene-5-thiol.
What is the SMILES notation for 7-chloro-6-nitro-1-benzothiophene-5-thiol?
The canonical SMILES for 7-chloro-6-nitro-1-benzothiophene-5-thiol is O=[N+]([O-])c1c(S)cc2ccsc2c1Cl.
What is the InChIKey of 7-chloro-6-nitro-1-benzothiophene-5-thiol?
The InChIKey is DJWAHMZNHJZQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2S2/c9-6-7(10(11)12)5(13)3-4-1-2-14-8(4)6/h1-3,13H.
What are the key properties of 7-chloro-6-nitro-1-benzothiophene-5-thiol?
7-chloro-6-nitro-1-benzothiophene-5-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 7-chloro-6-nitro-1-benzothiophene-5-thiol is sourced from PubChem (CID 131145101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).