12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C13H14NS2+ — CID 159830070

IUPAC12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCCc1c2c(cc[n+]1C)sc1c(C)csc12
InChIInChI=1S/C13H14NS2/c1-4-9-11-10(5-6-14(9)3)16-12-8(2)7-15-13(11)12/h5-7H,4H2,1-3H3/q+1
InChIKeyWHSHOJRVXGYNII-UHFFFAOYSA-N
MW248.40 g/mol
LogP3.81
Rot. Bonds1

About 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 159830070) has the molecular formula C13H14NS2+ and a molecular weight of 248.40 g/mol. Its IUPAC name is 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID159830070
Molecular FormulaC13H14NS2+
Molecular Weight248.40 g/mol
Exact Mass248.06
IUPAC Name12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCCc1c2c(cc[n+]1C)sc1c(C)csc12
InChIInChI=1S/C13H14NS2/c1-4-9-11-10(5-6-14(9)3)16-12-8(2)7-15-13(11)12/h5-7H,4H2,1-3H3/q+1
InChIKeyWHSHOJRVXGYNII-UHFFFAOYSA-N
XLogP3.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 53.81
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

1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 158383922
1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 158383923
9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium
CID 158519574
10-ethyl-5,11-dimethyl-3-thia-9-aza-11-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 163591878
5,6-dibromo-3-methylthieno[3,2-b]thiophene
CID 176591761
4,7-dichloro-3-methyl-1-benzothiophene
CID 91881908
6-cyclohexyl-3,5-dimethylthieno[3,2-b]thiophene
CID 155308174
5-fluoro-3-methylthieno[3,2-b]thiophene
CID 129149047
1-ethyl-2-methylpyrrolo[1,2-a]pyrazin-2-ium
CID 778608
7-chloro-6-ethyl-3-methyl-1-benzothiophene
CID 91881894
5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459265
3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
CID 166450289

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 159830070) is 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is CCc1c2c(cc[n+]1C)sc1c(C)csc12.
What is the InChIKey of 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is WHSHOJRVXGYNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NS2/c1-4-9-11-10(5-6-14(9)3)16-12-8(2)7-15-13(11)12/h5-7H,4H2,1-3H3/q+1.
What are the key properties of 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 248.40 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-5,11-dimethyl-3,7-dithia-11-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 159830070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).