1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

C15H16NS+ — CID 158383923

IUPAC1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCCc1c2sc3ccc(C)cc3c2cc[n+]1C
InChIInChI=1S/C15H16NS/c1-4-13-15-11(7-8-16(13)3)12-9-10(2)5-6-14(12)17-15/h5-9H,4H2,1-3H3/q+1
InChIKeyARHXBMYOWDYBIR-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.75
Rot. Bonds1

About 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 158383923) has the molecular formula C15H16NS+ and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID158383923
Molecular FormulaC15H16NS+
Molecular Weight242.37 g/mol
Exact Mass242.10
IUPAC Name1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCCc1c2sc3ccc(C)cc3c2cc[n+]1C
InChIInChI=1S/C15H16NS/c1-4-13-15-11(7-8-16(13)3)12-9-10(2)5-6-14(12)17-15/h5-9H,4H2,1-3H3/q+1
InChIKeyARHXBMYOWDYBIR-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

1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 158383922
5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 134909158
2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
CID 138662442
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
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
2-methyl-8-propyldibenzothiophene
CID 144955696
2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene
CID 138605341
6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene
CID 170655257
8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine
CID 126613725
(8-methylnaphtho[1,2-b][1]benzothiol-6-yl)methanol
CID 13248494
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);bis(3-methyldibenzothiophene);4-methyldibenzothiophene;toluene
CID 157283960
1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate
CID 12861796

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 158383923) is 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is CCc1c2sc3ccc(C)cc3c2cc[n+]1C.
What is the InChIKey of 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is ARHXBMYOWDYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NS/c1-4-13-15-11(7-8-16(13)3)12-9-10(2)5-6-14(12)17-15/h5-9H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
1-ethyl-2,6-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-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 158383923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).