2-nitro-6-sulfanylbenzonitrile

C7H4N2O2S — CID 150896521

IUPAC2-nitro-6-sulfanylbenzonitrile
SMILESN#Cc1c(S)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2S/c8-4-5-6(9(10)11)2-1-3-7(5)12/h1-3,12H
InChIKeyKZCMLXOGHKNFLH-UHFFFAOYSA-N
MW180.19 g/mol
LogP1.76
Rot. Bonds1

About 2-nitro-6-sulfanylbenzonitrile

2-nitro-6-sulfanylbenzonitrile (PubChem CID 150896521) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-nitro-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-nitro-6-sulfanylbenzonitrile
PubChem CID150896521
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name2-nitro-6-sulfanylbenzonitrile
SMILESN#Cc1c(S)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N2O2S/c8-4-5-6(9(10)11)2-1-3-7(5)12/h1-3,12H
InChIKeyKZCMLXOGHKNFLH-UHFFFAOYSA-N
XLogP1.76
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.76
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-nitro-2-sulfanylbenzonitrile
CID 91874106
2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
CID 54330096
3-nitro-6-sulfanyl-2-(trifluoromethyl)benzonitrile
CID 170996425
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
acetonitrile;1,2-dinitrobenzene
CID 174895848
2-fluoro-3-nitrobenzenethiol
CID 150966196
2-ethynyl-1,3-dinitrobenzene
CID 174667874
2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile
CID 10687474

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-sulfanylbenzonitrile?
The IUPAC name of 2-nitro-6-sulfanylbenzonitrile (CID 150896521) is 2-nitro-6-sulfanylbenzonitrile.
What is the SMILES notation for 2-nitro-6-sulfanylbenzonitrile?
The canonical SMILES for 2-nitro-6-sulfanylbenzonitrile is N#Cc1c(S)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-sulfanylbenzonitrile?
The InChIKey is KZCMLXOGHKNFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-4-5-6(9(10)11)2-1-3-7(5)12/h1-3,12H.
What are the key properties of 2-nitro-6-sulfanylbenzonitrile?
2-nitro-6-sulfanylbenzonitrile has a molecular weight of 180.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-sulfanylbenzonitrile is sourced from PubChem (CID 150896521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).