1-[(methyldisulfanyl)methyl]-4-nitrobenzene

C8H9NO2S2 — CID 44561352

IUPAC1-[(methyldisulfanyl)methyl]-4-nitrobenzene
SMILESCSSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO2S2/c1-12-13-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
InChIKeyCETNGMORPRCBAL-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.11
Rot. Bonds4

About 1-[(methyldisulfanyl)methyl]-4-nitrobenzene

1-[(methyldisulfanyl)methyl]-4-nitrobenzene (PubChem CID 44561352) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[(methyldisulfanyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(methyldisulfanyl)methyl]-4-nitrobenzene
PubChem CID44561352
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name1-[(methyldisulfanyl)methyl]-4-nitrobenzene
SMILESCSSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO2S2/c1-12-13-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
InChIKeyCETNGMORPRCBAL-UHFFFAOYSA-N
XLogP3.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.11
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

2-Nitrotoluene
CID 6944
4-Nitro-1,1'-biphenyl
CID 7114
3-Nitrotoluene
CID 7422
4-Nitrotoluene
CID 7473
4-Nitro-o-xylene
CID 7440
Nitro-p-xylene
CID 6974
4-Nitro-m-xylene
CID 6991
p-Nitrophenylacetonitrile
CID 68386
1,3-Dimethyl-5-nitrobenzene
CID 7426
Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
CID 78062
4-Nitrostilbene
CID 639659
1,2-Bis(4-nitrophenyl)ethane
CID 69776

Frequently Asked Questions

What is the IUPAC name of 1-[(methyldisulfanyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[(methyldisulfanyl)methyl]-4-nitrobenzene (CID 44561352) is 1-[(methyldisulfanyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(methyldisulfanyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[(methyldisulfanyl)methyl]-4-nitrobenzene is CSSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(methyldisulfanyl)methyl]-4-nitrobenzene?
The InChIKey is CETNGMORPRCBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c1-12-13-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3.
What are the key properties of 1-[(methyldisulfanyl)methyl]-4-nitrobenzene?
1-[(methyldisulfanyl)methyl]-4-nitrobenzene has a molecular weight of 215.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(methyldisulfanyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 44561352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).