2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium

C14H14NS+ — CID 170219470

IUPAC2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCCC[n+]1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C14H14NS/c1-2-8-15-9-7-12-11-5-3-4-6-13(11)16-14(12)10-15/h3-7,9-10H,2,8H2,1H3/q+1
InChIKeyKJBJUQSFSLBPEX-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.75
Rot. Bonds2

About 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium

2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 170219470) has the molecular formula C14H14NS+ and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID170219470
Molecular FormulaC14H14NS+
Molecular Weight228.34 g/mol
Exact Mass228.08
IUPAC Name2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCCC[n+]1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C14H14NS/c1-2-8-15-9-7-12-11-5-3-4-6-13(11)16-14(12)10-15/h3-7,9-10H,2,8H2,1H3/q+1
InChIKeyKJBJUQSFSLBPEX-UHFFFAOYSA-N
XLogP3.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
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

2-propyl-9H-pyrido[3,4-b]indol-2-ium
CID 44725473
bis(dibenzothiophene);ethane
CID 143921746
dibenzothiophene;formaldehyde
CID 20556925
dibenzothiophene;methane
CID 162233710
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
2-ethoxydibenzothiophene
CID 102527162
2-[4-[4-(4-ethylphenyl)phenyl]phenyl]dibenzothiophene
CID 126745943
anthracene;dibenzothiophene;nonadecane
CID 87963246
1-(2,2-dimethylpropyl)dibenzothiophene
CID 139500455
1-ethyl-2-(3-ethyldibenzothiophen-2-yl)pyridin-1-ium
CID 174148790
4-propan-2-yl-1-propylpyridin-1-ium
CID 69410070
ethane;4-ethyldibenzothiophene
CID 123227550

Frequently Asked Questions

What is the IUPAC name of 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 170219470) is 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium is CCC[n+]1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is KJBJUQSFSLBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NS/c1-2-8-15-9-7-12-11-5-3-4-6-13(11)16-14(12)10-15/h3-7,9-10H,2,8H2,1H3/q+1.
What are the key properties of 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 228.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 170219470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).