1-nitro-2-(2-phenylethyldisulfanyl)benzene

C14H13NO2S2 — CID 23067503

IUPAC1-nitro-2-(2-phenylethyldisulfanyl)benzene
SMILESO=[N+]([O-])c1ccccc1SSCCc1ccccc1
InChIInChI=1S/C14H13NO2S2/c16-15(17)13-8-4-5-9-14(13)19-18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyLTTMPKPWTHMAFR-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.58
Rot. Bonds6

About 1-nitro-2-(2-phenylethyldisulfanyl)benzene

1-nitro-2-(2-phenylethyldisulfanyl)benzene (PubChem CID 23067503) has the molecular formula C14H13NO2S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-nitro-2-(2-phenylethyldisulfanyl)benzene.

Molecular Properties

Compound Name1-nitro-2-(2-phenylethyldisulfanyl)benzene
PubChem CID23067503
Molecular FormulaC14H13NO2S2
Molecular Weight291.40 g/mol
Exact Mass291.04
IUPAC Name1-nitro-2-(2-phenylethyldisulfanyl)benzene
SMILESO=[N+]([O-])c1ccccc1SSCCc1ccccc1
InChIInChI=1S/C14H13NO2S2/c16-15(17)13-8-4-5-9-14(13)19-18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyLTTMPKPWTHMAFR-UHFFFAOYSA-N
XLogP4.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butan-2-yldisulfanyl)-2-nitrobenzene
CID 24997136
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
1-butylsulfanyl-2-nitrobenzene
CID 12646349
2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid
CID 10386728
[amino(phenylmethoxy)phosphoryl]oxymethylbenzene;S-(2-nitrophenyl)thiohydroxylamine
CID 160843449
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
1-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 102320566
(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate
CID 121012277
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2-phenylethyldisulfanyl)benzene?
The IUPAC name of 1-nitro-2-(2-phenylethyldisulfanyl)benzene (CID 23067503) is 1-nitro-2-(2-phenylethyldisulfanyl)benzene.
What is the SMILES notation for 1-nitro-2-(2-phenylethyldisulfanyl)benzene?
The canonical SMILES for 1-nitro-2-(2-phenylethyldisulfanyl)benzene is O=[N+]([O-])c1ccccc1SSCCc1ccccc1.
What is the InChIKey of 1-nitro-2-(2-phenylethyldisulfanyl)benzene?
The InChIKey is LTTMPKPWTHMAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S2/c16-15(17)13-8-4-5-9-14(13)19-18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 1-nitro-2-(2-phenylethyldisulfanyl)benzene?
1-nitro-2-(2-phenylethyldisulfanyl)benzene has a molecular weight of 291.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2-phenylethyldisulfanyl)benzene is sourced from PubChem (CID 23067503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).