5-methyl-2-nitro-1-benzothiophene-3-thiol

C9H7NO2S2 — CID 131014618

IUPAC5-methyl-2-nitro-1-benzothiophene-3-thiol
SMILESCc1ccc2sc([N+](=O)[O-])c(S)c2c1
InChIInChI=1S/C9H7NO2S2/c1-5-2-3-7-6(4-5)8(13)9(14-7)10(11)12/h2-4,13H,1H3
InChIKeyLPDRZDAPOKBVQR-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.41
Rot. Bonds1

About 5-methyl-2-nitro-1-benzothiophene-3-thiol

5-methyl-2-nitro-1-benzothiophene-3-thiol (PubChem CID 131014618) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-methyl-2-nitro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name5-methyl-2-nitro-1-benzothiophene-3-thiol
PubChem CID131014618
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Name5-methyl-2-nitro-1-benzothiophene-3-thiol
SMILESCc1ccc2sc([N+](=O)[O-])c(S)c2c1
InChIInChI=1S/C9H7NO2S2/c1-5-2-3-7-6(4-5)8(13)9(14-7)10(11)12/h2-4,13H,1H3
InChIKeyLPDRZDAPOKBVQR-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

5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 130959828
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
5-methyl-2-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131196333
4-nitro-5-sulfanyl-1-benzothiophen-2-ol
CID 131196124
3-bromo-2-nitro-1-benzothiophen-5-amine
CID 131190918
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
3-methyl-6-nitro-9H-carbazole
CID 58160212
4-methyl-2-nitrophenolate
CID 6989903
5-methyl-1-benzothiophene-3-thiol
CID 142071872
sodium 4-methyl-2-nitrophenolate
CID 12989561
2-methyl-8-propyldibenzothiophene
CID 144955696

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-1-benzothiophene-3-thiol?
The IUPAC name of 5-methyl-2-nitro-1-benzothiophene-3-thiol (CID 131014618) is 5-methyl-2-nitro-1-benzothiophene-3-thiol.
What is the SMILES notation for 5-methyl-2-nitro-1-benzothiophene-3-thiol?
The canonical SMILES for 5-methyl-2-nitro-1-benzothiophene-3-thiol is Cc1ccc2sc([N+](=O)[O-])c(S)c2c1.
What is the InChIKey of 5-methyl-2-nitro-1-benzothiophene-3-thiol?
The InChIKey is LPDRZDAPOKBVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c1-5-2-3-7-6(4-5)8(13)9(14-7)10(11)12/h2-4,13H,1H3.
What are the key properties of 5-methyl-2-nitro-1-benzothiophene-3-thiol?
5-methyl-2-nitro-1-benzothiophene-3-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 5-methyl-2-nitro-1-benzothiophene-3-thiol is sourced from PubChem (CID 131014618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).