1-nitro-4-[(phenyldisulfanyl)methyl]benzene

C13H11NO2S2 — CID 14792651

IUPAC1-nitro-4-[(phenyldisulfanyl)methyl]benzene
SMILESO=[N+]([O-])c1ccc(CSSc2ccccc2)cc1
InChIInChI=1S/C13H11NO2S2/c15-14(16)12-8-6-11(7-9-12)10-17-18-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyWYOUQTUTSKUVKL-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.54
Rot. Bonds5

About 1-nitro-4-[(phenyldisulfanyl)methyl]benzene

1-nitro-4-[(phenyldisulfanyl)methyl]benzene (PubChem CID 14792651) has the molecular formula C13H11NO2S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-nitro-4-[(phenyldisulfanyl)methyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(phenyldisulfanyl)methyl]benzene
PubChem CID14792651
Molecular FormulaC13H11NO2S2
Molecular Weight277.37 g/mol
Exact Mass277.02
IUPAC Name1-nitro-4-[(phenyldisulfanyl)methyl]benzene
SMILESO=[N+]([O-])c1ccc(CSSc2ccccc2)cc1
InChIInChI=1S/C13H11NO2S2/c15-14(16)12-8-6-11(7-9-12)10-17-18-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyWYOUQTUTSKUVKL-UHFFFAOYSA-N
XLogP4.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
(nitrodisulfanyl)methylbenzene
CID 175313203
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
benzene;iron;nitrobenzene
CID 174446919

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(phenyldisulfanyl)methyl]benzene?
The IUPAC name of 1-nitro-4-[(phenyldisulfanyl)methyl]benzene (CID 14792651) is 1-nitro-4-[(phenyldisulfanyl)methyl]benzene.
What is the SMILES notation for 1-nitro-4-[(phenyldisulfanyl)methyl]benzene?
The canonical SMILES for 1-nitro-4-[(phenyldisulfanyl)methyl]benzene is O=[N+]([O-])c1ccc(CSSc2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-[(phenyldisulfanyl)methyl]benzene?
The InChIKey is WYOUQTUTSKUVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S2/c15-14(16)12-8-6-11(7-9-12)10-17-18-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 1-nitro-4-[(phenyldisulfanyl)methyl]benzene?
1-nitro-4-[(phenyldisulfanyl)methyl]benzene has a molecular weight of 277.37 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(phenyldisulfanyl)methyl]benzene is sourced from PubChem (CID 14792651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).