8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene

C12H8NS2+ — CID 59824643

IUPAC8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
SMILESc1ccc2c(c1)sc1[n+]2Cc2ccsc2-1
InChIInChI=1S/C12H8NS2/c1-2-4-10-9(3-1)13-7-8-5-6-14-11(8)12(13)15-10/h1-6H,7H2/q+1
InChIKeyKVYCHZWSRKVFDD-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.28
Rot. Bonds

About 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene

8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene (PubChem CID 59824643) has the molecular formula C12H8NS2+ and a molecular weight of 230.34 g/mol. Its IUPAC name is 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene.

Molecular Properties

Compound Name8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
PubChem CID59824643
Molecular FormulaC12H8NS2+
Molecular Weight230.34 g/mol
Exact Mass230.01
IUPAC Name8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
SMILESc1ccc2c(c1)sc1[n+]2Cc2ccsc2-1
InChIInChI=1S/C12H8NS2/c1-2-4-10-9(3-1)13-7-8-5-6-14-11(8)12(13)15-10/h1-6H,7H2/q+1
InChIKeyKVYCHZWSRKVFDD-UHFFFAOYSA-N
XLogP3.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
CID 101273245
phenothiazin-10-ium 10-oxide
CID 91112491
[1,3]thiazolo[2,3-b][1,3]benzothiazol-9-ium bromide
CID 159534032
2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
CID 159728385
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
iodanium 3-methyl-1,3-benzothiazol-3-ium
CID 172825458
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
CID 72942601
[1,3]benzothiazolo[3,2-a]quinolin-12-ium chloride
CID 23321190
4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-1-ylidenemethyl)-N,N-dimethylaniline
CID 59790479
(3R)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-3-ol
CID 844003
11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 137421775
2,11-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 137421751

Frequently Asked Questions

What is the IUPAC name of 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
The IUPAC name of 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene (CID 59824643) is 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene.
What is the SMILES notation for 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
The canonical SMILES for 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene is c1ccc2c(c1)sc1[n+]2Cc2ccsc2-1.
What is the InChIKey of 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
The InChIKey is KVYCHZWSRKVFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8NS2/c1-2-4-10-9(3-1)13-7-8-5-6-14-11(8)12(13)15-10/h1-6H,7H2/q+1.
What are the key properties of 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene has a molecular weight of 230.34 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-dithia-1-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene is sourced from PubChem (CID 59824643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).