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

C12H14ClNO4S — CID 10470260

IUPAC1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate
SMILESC[N+]1=CC=C(Sc2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H14NS.ClHO4/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;2-1(3,4)5/h2-7,9H,8,10H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHEHBFVJHXVKTMF-UHFFFAOYSA-M
MW303.77 g/mol
LogP-1.98
Rot. Bonds2

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

1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate (PubChem CID 10470260) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate
PubChem CID10470260
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate
SMILESC[N+]1=CC=C(Sc2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H14NS.ClHO4/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;2-1(3,4)5/h2-7,9H,8,10H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHEHBFVJHXVKTMF-UHFFFAOYSA-M
XLogP-1.98
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 perchlorate?
The IUPAC name of 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate (CID 10470260) is 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate.
What is the SMILES notation for 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate?
The canonical SMILES for 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate is C[N+]1=CC=C(Sc2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate?
The InChIKey is HEHBFVJHXVKTMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14NS.ClHO4/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;2-1(3,4)5/h2-7,9H,8,10H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate?
1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate has a molecular weight of 303.77 g/mol, XLogP of -1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylsulfanyl-2,3-dihydropyridin-1-ium perchlorate is sourced from PubChem (CID 10470260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).