5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride

C12H10ClN2S2- — CID 86588164

IUPAC5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride
SMILES[Cl-].[N-]=[N+]=C1C=CC(SSc2ccccc2)=CC1
InChIInChI=1S/C12H10N2S2.ClH/c13-14-10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11;/h1-6,8-9H,7H2;1H/p-1
InChIKeyCNDRYZMGSVVXNY-UHFFFAOYSA-M
MW281.81 g/mol
LogP0.95
Rot. Bonds3

About 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride

5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride (PubChem CID 86588164) has the molecular formula C12H10ClN2S2- and a molecular weight of 281.81 g/mol. Its IUPAC name is 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride.

Molecular Properties

Compound Name5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride
PubChem CID86588164
Molecular FormulaC12H10ClN2S2-
Molecular Weight281.81 g/mol
Exact Mass281.00
IUPAC Name5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride
SMILES[Cl-].[N-]=[N+]=C1C=CC(SSc2ccccc2)=CC1
InChIInChI=1S/C12H10N2S2.ClH/c13-14-10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11;/h1-6,8-9H,7H2;1H/p-1
InChIKeyCNDRYZMGSVVXNY-UHFFFAOYSA-M
XLogP0.95
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid
CID 54326371
1-[(4-diazocyclohexa-1,5-dien-1-yl)-ethylamino]ethanol
CID 23341032
5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride
CID 174554385
morpholine;(phenyldisulfanyl)benzene
CID 87064423
boric acid;phenol;(phenyldisulfanyl)benzene
CID 174972963
2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 25191600
1-phenyl-4-(phenyldisulfanyl)naphthalene
CID 175390870
calcium sulfenatobenzene
CID 172805620
2-(phenyldisulfanyl)thiophene
CID 154097796
5-diazocyclohexa-1,3-diene;perylene
CID 175154299
1,2,4-trimethyl-3-(phenyldisulfanyl)benzene
CID 57254609
CID 136778014
CID 136778014

Frequently Asked Questions

What is the IUPAC name of 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride?
The IUPAC name of 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride (CID 86588164) is 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride.
What is the SMILES notation for 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride?
The canonical SMILES for 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride is [Cl-].[N-]=[N+]=C1C=CC(SSc2ccccc2)=CC1.
What is the InChIKey of 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride?
The InChIKey is CNDRYZMGSVVXNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2S2.ClH/c13-14-10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11;/h1-6,8-9H,7H2;1H/p-1.
What are the key properties of 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride?
5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride has a molecular weight of 281.81 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-(phenyldisulfanyl)cyclohexa-1,3-diene chloride is sourced from PubChem (CID 86588164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).