3-methyl-6-nitro-2-sulfanylbenzonitrile

C8H6N2O2S — CID 170996014

IUPAC3-methyl-6-nitro-2-sulfanylbenzonitrile
SMILESCc1ccc([N+](=O)[O-])c(C#N)c1S
InChIInChI=1S/C8H6N2O2S/c1-5-2-3-7(10(11)12)6(4-9)8(5)13/h2-3,13H,1H3
InChIKeyFDMDUTOMPWFERY-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.06
Rot. Bonds1

About 3-methyl-6-nitro-2-sulfanylbenzonitrile

3-methyl-6-nitro-2-sulfanylbenzonitrile (PubChem CID 170996014) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 3-methyl-6-nitro-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-methyl-6-nitro-2-sulfanylbenzonitrile
PubChem CID170996014
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name3-methyl-6-nitro-2-sulfanylbenzonitrile
SMILESCc1ccc([N+](=O)[O-])c(C#N)c1S
InChIInChI=1S/C8H6N2O2S/c1-5-2-3-7(10(11)12)6(4-9)8(5)13/h2-3,13H,1H3
InChIKeyFDMDUTOMPWFERY-UHFFFAOYSA-N
XLogP2.06
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.06
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

2-bromo-3-methyl-6-nitrobenzonitrile
CID 131028364
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
2-fluoro-6-methyl-3-nitrobenzenethiol
CID 130982536
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 170996317
3-nitro-6-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170996425
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
3-nitro-2-sulfanylbenzonitrile
CID 91874106
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitro-2-sulfanylbenzonitrile?
The IUPAC name of 3-methyl-6-nitro-2-sulfanylbenzonitrile (CID 170996014) is 3-methyl-6-nitro-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-methyl-6-nitro-2-sulfanylbenzonitrile?
The canonical SMILES for 3-methyl-6-nitro-2-sulfanylbenzonitrile is Cc1ccc([N+](=O)[O-])c(C#N)c1S.
What is the InChIKey of 3-methyl-6-nitro-2-sulfanylbenzonitrile?
The InChIKey is FDMDUTOMPWFERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-5-2-3-7(10(11)12)6(4-9)8(5)13/h2-3,13H,1H3.
What are the key properties of 3-methyl-6-nitro-2-sulfanylbenzonitrile?
3-methyl-6-nitro-2-sulfanylbenzonitrile has a molecular weight of 194.22 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitro-2-sulfanylbenzonitrile is sourced from PubChem (CID 170996014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).