1,2-bis(nitrosulfanyl)benzene

C6H4N2O4S2 — CID 54329306

IUPAC1,2-bis(nitrosulfanyl)benzene
SMILESO=[N+]([O-])Sc1ccccc1S[N+](=O)[O-]
InChIInChI=1S/C6H4N2O4S2/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h1-4H
InChIKeySGBSJOGGTMCZAY-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.25
Rot. Bonds4

About 1,2-bis(nitrosulfanyl)benzene

1,2-bis(nitrosulfanyl)benzene (PubChem CID 54329306) has the molecular formula C6H4N2O4S2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1,2-bis(nitrosulfanyl)benzene.

Molecular Properties

Compound Name1,2-bis(nitrosulfanyl)benzene
PubChem CID54329306
Molecular FormulaC6H4N2O4S2
Molecular Weight232.24 g/mol
Exact Mass231.96
IUPAC Name1,2-bis(nitrosulfanyl)benzene
SMILESO=[N+]([O-])Sc1ccccc1S[N+](=O)[O-]
InChIInChI=1S/C6H4N2O4S2/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h1-4H
InChIKeySGBSJOGGTMCZAY-UHFFFAOYSA-N
XLogP2.25
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-nitrosulfanylpyridine
CID 141378836
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
1,5,7-tris(nitrosulfanyl)xanthen-9-one
CID 57055562
(nitrodisulfanyl)methylbenzene
CID 175313203
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
(1S)-1-[2-(4-nitrophenyl)sulfanylphenyl]ethanamine
CID 55184275
copper;nitric acid;bis(triphenylphosphanium)
CID 87857572
[disulfanyl(nitro)methyl]benzene
CID 173217479
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene
CID 139607990

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(nitrosulfanyl)benzene?
The IUPAC name of 1,2-bis(nitrosulfanyl)benzene (CID 54329306) is 1,2-bis(nitrosulfanyl)benzene.
What is the SMILES notation for 1,2-bis(nitrosulfanyl)benzene?
The canonical SMILES for 1,2-bis(nitrosulfanyl)benzene is O=[N+]([O-])Sc1ccccc1S[N+](=O)[O-].
What is the InChIKey of 1,2-bis(nitrosulfanyl)benzene?
The InChIKey is SGBSJOGGTMCZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4S2/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h1-4H.
What are the key properties of 1,2-bis(nitrosulfanyl)benzene?
1,2-bis(nitrosulfanyl)benzene has a molecular weight of 232.24 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(nitrosulfanyl)benzene is sourced from PubChem (CID 54329306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).