1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

C15H16NS+ — CID 158383922

IUPAC1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCCc1c2sc3cccc(C)c3c2cc[n+]1C
InChIInChI=1S/C15H16NS/c1-4-12-15-11(8-9-16(12)3)14-10(2)6-5-7-13(14)17-15/h5-9H,4H2,1-3H3/q+1
InChIKeyQEQIWECTHAPGPV-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.75
Rot. Bonds1

About 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 158383922) has the molecular formula C15H16NS+ and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID158383922
Molecular FormulaC15H16NS+
Molecular Weight242.37 g/mol
Exact Mass242.10
IUPAC Name1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCCc1c2sc3cccc(C)c3c2cc[n+]1C
InChIInChI=1S/C15H16NS/c1-4-12-15-11(8-9-16(12)3)14-10(2)6-5-7-13(14)17-15/h5-9H,4H2,1-3H3/q+1
InChIKeyQEQIWECTHAPGPV-UHFFFAOYSA-N
XLogP3.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 158383923
2-(6-methyldibenzothiophen-1-yl)acetaldehyde
CID 13128340
1-methyldibenzothiophene
CID 23839
5-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459265
9-ethyl-2,8-dimethyl-[1,3]thiazolo[4,5-h]isoquinolin-8-ium
CID 158519574
3-ethoxy-2,4-dimethyl-1-benzothiophene
CID 131169695
2,8-dimethylthieno[3,2-b][1]benzothiole
CID 155307998
14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 140871431
4,6-dimethyldibenzothiophene
CID 161055331
ethane;4-ethyldibenzothiophene
CID 123227550
3-ethenyl-2,4-dimethyl-1-benzothiophene
CID 145447214

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 158383922) is 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is CCc1c2sc3cccc(C)c3c2cc[n+]1C.
What is the InChIKey of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is QEQIWECTHAPGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NS/c1-4-12-15-11(8-9-16(12)3)14-10(2)6-5-7-13(14)17-15/h5-9H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 242.37 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 158383922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).