(nitrodisulfanyl)methylbenzene

C7H7NO2S2 — CID 175313203

IUPAC(nitrodisulfanyl)methylbenzene
SMILESO=[N+]([O-])SSCc1ccccc1
InChIInChI=1S/C7H7NO2S2/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyJPJZSPNISKFLGN-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.76
Rot. Bonds4

About (nitrodisulfanyl)methylbenzene

(nitrodisulfanyl)methylbenzene (PubChem CID 175313203) has the molecular formula C7H7NO2S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is (nitrodisulfanyl)methylbenzene.

Molecular Properties

Compound Name(nitrodisulfanyl)methylbenzene
PubChem CID175313203
Molecular FormulaC7H7NO2S2
Molecular Weight201.27 g/mol
Exact Mass200.99
IUPAC Name(nitrodisulfanyl)methylbenzene
SMILESO=[N+]([O-])SSCc1ccccc1
InChIInChI=1S/C7H7NO2S2/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyJPJZSPNISKFLGN-UHFFFAOYSA-N
XLogP2.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.76
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate
CID 175857354
nitrosulfanylmethylbenzene;phosphoric acid;trihydrate
CID 174965770
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
S-benzylsulfanyl methanethioate
CID 173425612
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
2-(benzyldisulfanyl)ethylbenzene
CID 88836915
potassium 1-benzylsulfanyl-2-nitroethenethiol
CID 74086896
1-benzylsulfanylselanyl-2-nitrobenzene
CID 101025159
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
3-(benzyldisulfanyl)propanal
CID 21471211
benzyl(nitro)silane
CID 154448614

Frequently Asked Questions

What is the IUPAC name of (nitrodisulfanyl)methylbenzene?
The IUPAC name of (nitrodisulfanyl)methylbenzene (CID 175313203) is (nitrodisulfanyl)methylbenzene.
What is the SMILES notation for (nitrodisulfanyl)methylbenzene?
The canonical SMILES for (nitrodisulfanyl)methylbenzene is O=[N+]([O-])SSCc1ccccc1.
What is the InChIKey of (nitrodisulfanyl)methylbenzene?
The InChIKey is JPJZSPNISKFLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S2/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of (nitrodisulfanyl)methylbenzene?
(nitrodisulfanyl)methylbenzene has a molecular weight of 201.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (nitrodisulfanyl)methylbenzene is sourced from PubChem (CID 175313203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).