2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium

C18H17NOS — CID 12666898

IUPAC2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESC[N+]1([O-])CCc2c(sc3ccccc23)C1c1ccccc1
InChIInChI=1S/C18H17NOS/c1-19(20)12-11-15-14-9-5-6-10-16(14)21-18(15)17(19)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3
InChIKeyRJVGVGUXNIBPQT-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.49
Rot. Bonds1

About 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium

2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 12666898) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID12666898
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESC[N+]1([O-])CCc2c(sc3ccccc23)C1c1ccccc1
InChIInChI=1S/C18H17NOS/c1-19(20)12-11-15-14-9-5-6-10-16(14)21-18(15)17(19)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3
InChIKeyRJVGVGUXNIBPQT-UHFFFAOYSA-N
XLogP4.49
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium with MolForge

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Related Compounds

3,4-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 154947836
(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
CID 821826
(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine
CID 114287059
(1R)-1-phenyl-1,2-dihydrocyclopenta[b][1]benzothiol-3-one
CID 134970084
1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole
CID 164519435
4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
CID 115418076
4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
CID 164872463
(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine
CID 170184304
bis(dibenzothiophene);ethane
CID 143921746
(13E)-13-methyl-3,24-dithiapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(17),2(10),4,6,8,13,18,20,22-nonaene
CID 177433786
N-(1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]oxepin-1-ylmethyl)ethanamine
CID 142603203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 12666898) is 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium is C[N+]1([O-])CCc2c(sc3ccccc23)C1c1ccccc1.
What is the InChIKey of 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is RJVGVGUXNIBPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-19(20)12-11-15-14-9-5-6-10-16(14)21-18(15)17(19)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3.
What are the key properties of 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium?
2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 295.41 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 12666898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).