7-amino-4-nitro-1-benzothiophene-3-thiol

C8H6N2O2S2 — CID 130816718

IUPAC7-amino-4-nitro-1-benzothiophene-3-thiol
SMILESNc1ccc([N+](=O)[O-])c2c(S)csc12
InChIInChI=1S/C8H6N2O2S2/c9-4-1-2-5(10(11)12)7-6(13)3-14-8(4)7/h1-3,13H,9H2
InChIKeyWBVATKHSHYDUJK-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.68
Rot. Bonds1

About 7-amino-4-nitro-1-benzothiophene-3-thiol

7-amino-4-nitro-1-benzothiophene-3-thiol (PubChem CID 130816718) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 7-amino-4-nitro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name7-amino-4-nitro-1-benzothiophene-3-thiol
PubChem CID130816718
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Name7-amino-4-nitro-1-benzothiophene-3-thiol
SMILESNc1ccc([N+](=O)[O-])c2c(S)csc12
InChIInChI=1S/C8H6N2O2S2/c9-4-1-2-5(10(11)12)7-6(13)3-14-8(4)7/h1-3,13H,9H2
InChIKeyWBVATKHSHYDUJK-UHFFFAOYSA-N
XLogP2.68
TPSA69.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-bromo-4-nitro-1-benzothiophen-3-amine
CID 130961060
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130955601
6-fluoro-3-nitro-1-benzothiophene-7-thiol
CID 131124429
4-amino-3-nitrobenzenethiol
CID 11423822
4-nitro-3-sulfanyl-1-benzothiophen-6-ol
CID 130987130
7-iodo-3-methyl-4-nitro-1-benzothiophene
CID 130788361
3-methyl-5-nitro-1-benzothiophene-4-thiol
CID 131219022
6-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
5-amino-2,4-dinitrobenzenethiol
CID 88541379
3-nitrothiophen-2-amine
CID 3830768
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
3-amino-2-nitro-6-(trifluoromethyl)benzenethiol
CID 70181204

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-nitro-1-benzothiophene-3-thiol?
The IUPAC name of 7-amino-4-nitro-1-benzothiophene-3-thiol (CID 130816718) is 7-amino-4-nitro-1-benzothiophene-3-thiol.
What is the SMILES notation for 7-amino-4-nitro-1-benzothiophene-3-thiol?
The canonical SMILES for 7-amino-4-nitro-1-benzothiophene-3-thiol is Nc1ccc([N+](=O)[O-])c2c(S)csc12.
What is the InChIKey of 7-amino-4-nitro-1-benzothiophene-3-thiol?
The InChIKey is WBVATKHSHYDUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S2/c9-4-1-2-5(10(11)12)7-6(13)3-14-8(4)7/h1-3,13H,9H2.
What are the key properties of 7-amino-4-nitro-1-benzothiophene-3-thiol?
7-amino-4-nitro-1-benzothiophene-3-thiol has a molecular weight of 226.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-nitro-1-benzothiophene-3-thiol is sourced from PubChem (CID 130816718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).