3-methoxy-6-nitro-2-sulfanylbenzonitrile

C8H6N2O3S — CID 171028118

IUPAC3-methoxy-6-nitro-2-sulfanylbenzonitrile
SMILESCOc1ccc([N+](=O)[O-])c(C#N)c1S
InChIInChI=1S/C8H6N2O3S/c1-13-7-3-2-6(10(11)12)5(4-9)8(7)14/h2-3,14H,1H3
InChIKeyRGJCOLYYBRWKMR-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.76
Rot. Bonds2

About 3-methoxy-6-nitro-2-sulfanylbenzonitrile

3-methoxy-6-nitro-2-sulfanylbenzonitrile (PubChem CID 171028118) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-methoxy-6-nitro-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-6-nitro-2-sulfanylbenzonitrile
PubChem CID171028118
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name3-methoxy-6-nitro-2-sulfanylbenzonitrile
SMILESCOc1ccc([N+](=O)[O-])c(C#N)c1S
InChIInChI=1S/C8H6N2O3S/c1-13-7-3-2-6(10(11)12)5(4-9)8(7)14/h2-3,14H,1H3
InChIKeyRGJCOLYYBRWKMR-UHFFFAOYSA-N
XLogP1.76
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
4-methoxy-7-nitro-1H-indole-3-carbonitrile
CID 170949782
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
2-nitro-6-sulfanylbenzonitrile
CID 150896521
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile
CID 59218653
2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396946

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-nitro-2-sulfanylbenzonitrile?
The IUPAC name of 3-methoxy-6-nitro-2-sulfanylbenzonitrile (CID 171028118) is 3-methoxy-6-nitro-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-methoxy-6-nitro-2-sulfanylbenzonitrile?
The canonical SMILES for 3-methoxy-6-nitro-2-sulfanylbenzonitrile is COc1ccc([N+](=O)[O-])c(C#N)c1S.
What is the InChIKey of 3-methoxy-6-nitro-2-sulfanylbenzonitrile?
The InChIKey is RGJCOLYYBRWKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-13-7-3-2-6(10(11)12)5(4-9)8(7)14/h2-3,14H,1H3.
What are the key properties of 3-methoxy-6-nitro-2-sulfanylbenzonitrile?
3-methoxy-6-nitro-2-sulfanylbenzonitrile has a molecular weight of 210.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-nitro-2-sulfanylbenzonitrile is sourced from PubChem (CID 171028118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).