3-methyl-5-nitro-1-benzothiophene-4-thiol

C9H7NO2S2 — CID 131219022

IUPAC3-methyl-5-nitro-1-benzothiophene-4-thiol
SMILESCc1csc2ccc([N+](=O)[O-])c(S)c12
InChIInChI=1S/C9H7NO2S2/c1-5-4-14-7-3-2-6(10(11)12)9(13)8(5)7/h2-4,13H,1H3
InChIKeyYHJHQJOOKJNXDS-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.41
Rot. Bonds1

About 3-methyl-5-nitro-1-benzothiophene-4-thiol

3-methyl-5-nitro-1-benzothiophene-4-thiol (PubChem CID 131219022) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methyl-5-nitro-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name3-methyl-5-nitro-1-benzothiophene-4-thiol
PubChem CID131219022
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Name3-methyl-5-nitro-1-benzothiophene-4-thiol
SMILESCc1csc2ccc([N+](=O)[O-])c(S)c12
InChIInChI=1S/C9H7NO2S2/c1-5-4-14-7-3-2-6(10(11)12)9(13)8(5)7/h2-4,13H,1H3
InChIKeyYHJHQJOOKJNXDS-UHFFFAOYSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.41
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

3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670
7-iodo-3-methyl-4-nitro-1-benzothiophene
CID 130788361
3-chloro-5-nitro-1-benzothiophen-4-ol
CID 91756096
2-fluoro-6-methyl-3-nitrobenzenethiol
CID 130982536
7-amino-4-nitro-1-benzothiophene-3-thiol
CID 130816718
6-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130849894
5-fluoro-3-methyl-6-nitro-1-benzothiophene
CID 130866447
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
3,5-dimethyl-1-benzothiophen-4-ol
CID 91882001
6-fluoro-2-methyl-3-nitrobenzenethiol
CID 130849844
2-bromo-4-methyl-5-nitro-1,3-benzothiazole
CID 54200701

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-1-benzothiophene-4-thiol?
The IUPAC name of 3-methyl-5-nitro-1-benzothiophene-4-thiol (CID 131219022) is 3-methyl-5-nitro-1-benzothiophene-4-thiol.
What is the SMILES notation for 3-methyl-5-nitro-1-benzothiophene-4-thiol?
The canonical SMILES for 3-methyl-5-nitro-1-benzothiophene-4-thiol is Cc1csc2ccc([N+](=O)[O-])c(S)c12.
What is the InChIKey of 3-methyl-5-nitro-1-benzothiophene-4-thiol?
The InChIKey is YHJHQJOOKJNXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c1-5-4-14-7-3-2-6(10(11)12)9(13)8(5)7/h2-4,13H,1H3.
What are the key properties of 3-methyl-5-nitro-1-benzothiophene-4-thiol?
3-methyl-5-nitro-1-benzothiophene-4-thiol has a molecular weight of 225.29 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1-benzothiophene-4-thiol is sourced from PubChem (CID 131219022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).