1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium

C12H14NS+ — CID 10470261

IUPAC1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium
SMILESC[N+]1=CC=C(Sc2ccccc2)CC1
InChIInChI=1S/C12H14NS/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3/q+1
InChIKeyORPBWNKWGAQWHV-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.78
Rot. Bonds2

About 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium

1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium (PubChem CID 10470261) has the molecular formula C12H14NS+ and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium
PubChem CID10470261
Molecular FormulaC12H14NS+
Molecular Weight204.32 g/mol
Exact Mass204.08
IUPAC Name1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium
SMILESC[N+]1=CC=C(Sc2ccccc2)CC1
InChIInChI=1S/C12H14NS/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3/q+1
InChIKeyORPBWNKWGAQWHV-UHFFFAOYSA-N
XLogP2.78
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium (CID 10470261) is 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium is C[N+]1=CC=C(Sc2ccccc2)CC1.
What is the InChIKey of 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium?
The InChIKey is ORPBWNKWGAQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NS/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3/q+1.
What are the key properties of 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium?
1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium has a molecular weight of 204.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 10470261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).