[disulfanyl(nitro)methyl]benzene

C7H7NO2S2 — CID 173217479

IUPAC[disulfanyl(nitro)methyl]benzene
SMILESO=[N+]([O-])C(SS)c1ccccc1
InChIInChI=1S/C7H7NO2S2/c9-8(10)7(12-11)6-4-2-1-3-5-6/h1-5,7,11H
InChIKeyKBRYTEQENIXJFQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.54
Rot. Bonds3

About [disulfanyl(nitro)methyl]benzene

[disulfanyl(nitro)methyl]benzene (PubChem CID 173217479) has the molecular formula C7H7NO2S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is [disulfanyl(nitro)methyl]benzene.

Molecular Properties

Compound Name[disulfanyl(nitro)methyl]benzene
PubChem CID173217479
Molecular FormulaC7H7NO2S2
Molecular Weight201.27 g/mol
Exact Mass200.99
IUPAC Name[disulfanyl(nitro)methyl]benzene
SMILESO=[N+]([O-])C(SS)c1ccccc1
InChIInChI=1S/C7H7NO2S2/c9-8(10)7(12-11)6-4-2-1-3-5-6/h1-5,7,11H
InChIKeyKBRYTEQENIXJFQ-UHFFFAOYSA-N
XLogP2.54
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

benzene;nitro(phenyl)methanol
CID 174698323
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
nitro(phenyl)methanamine
CID 174706034
(2-nitro-1-phenylethyl)benzene
CID 11521460
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
2-nitro-2-phenylethanethial
CID 91200001
[hydroperoxy(nitro)methyl]benzene
CID 22662120
S-phenyl 2-nitro-2-phenylethanethioate
CID 175319987
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
nitric acid;1-phenylethanol
CID 67855225
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene
CID 10243240

Frequently Asked Questions

What is the IUPAC name of [disulfanyl(nitro)methyl]benzene?
The IUPAC name of [disulfanyl(nitro)methyl]benzene (CID 173217479) is [disulfanyl(nitro)methyl]benzene.
What is the SMILES notation for [disulfanyl(nitro)methyl]benzene?
The canonical SMILES for [disulfanyl(nitro)methyl]benzene is O=[N+]([O-])C(SS)c1ccccc1.
What is the InChIKey of [disulfanyl(nitro)methyl]benzene?
The InChIKey is KBRYTEQENIXJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S2/c9-8(10)7(12-11)6-4-2-1-3-5-6/h1-5,7,11H.
What are the key properties of [disulfanyl(nitro)methyl]benzene?
[disulfanyl(nitro)methyl]benzene has a molecular weight of 201.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [disulfanyl(nitro)methyl]benzene is sourced from PubChem (CID 173217479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).