1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium

C13H16NOS2+ — CID 135059774

IUPAC1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium
SMILESCOc1ccc(C2SC(=[N+]3CCCC3)S2)cc1
InChIInChI=1S/C13H16NOS2/c1-15-11-6-4-10(5-7-11)12-16-13(17-12)14-8-2-3-9-14/h4-7,12H,2-3,8-9H2,1H3/q+1
InChIKeyFVHAMIMIQZHILJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.34
Rot. Bonds2

About 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium

1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium (PubChem CID 135059774) has the molecular formula C13H16NOS2+ and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium
PubChem CID135059774
Molecular FormulaC13H16NOS2+
Molecular Weight266.41 g/mol
Exact Mass266.07
IUPAC Name1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium
SMILESCOc1ccc(C2SC(=[N+]3CCCC3)S2)cc1
InChIInChI=1S/C13H16NOS2/c1-15-11-6-4-10(5-7-11)12-16-13(17-12)14-8-2-3-9-14/h4-7,12H,2-3,8-9H2,1H3/q+1
InChIKeyFVHAMIMIQZHILJ-UHFFFAOYSA-N
XLogP3.34
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1,3-dithiolane
CID 23175
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
2-(4-methoxyphenyl)-1,4-diazocane
CID 2771778
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 15123211
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
1-(2-chlorocyclopropyl)-4-methoxybenzene
CID 53421606
1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium
CID 21176782
2-cyclopentyl-6-methoxynaphthalene
CID 67100251
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium (CID 135059774) is 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium is COc1ccc(C2SC(=[N+]3CCCC3)S2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
The InChIKey is FVHAMIMIQZHILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NOS2/c1-15-11-6-4-10(5-7-11)12-16-13(17-12)14-8-2-3-9-14/h4-7,12H,2-3,8-9H2,1H3/q+1.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium has a molecular weight of 266.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium is sourced from PubChem (CID 135059774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).