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

C12H13FNS2+ — CID 135077919

IUPAC1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium
SMILESFc1ccc(C2SC(=[N+]3CCCC3)S2)cc1
InChIInChI=1S/C12H13FNS2/c13-10-5-3-9(4-6-10)11-15-12(16-11)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2/q+1
InChIKeyDGMZTCMHAQHYOQ-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.47
Rot. Bonds1

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

1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium (PubChem CID 135077919) has the molecular formula C12H13FNS2+ and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium
PubChem CID135077919
Molecular FormulaC12H13FNS2+
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium
SMILESFc1ccc(C2SC(=[N+]3CCCC3)S2)cc1
InChIInChI=1S/C12H13FNS2/c13-10-5-3-9(4-6-10)11-15-12(16-11)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2/q+1
InChIKeyDGMZTCMHAQHYOQ-UHFFFAOYSA-N
XLogP3.47
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium (CID 135077919) is 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium is Fc1ccc(C2SC(=[N+]3CCCC3)S2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
The InChIKey is DGMZTCMHAQHYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FNS2/c13-10-5-3-9(4-6-10)11-15-12(16-11)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2/q+1.
What are the key properties of 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium?
1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium has a molecular weight of 254.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,3-dithietan-2-ylidene]pyrrolidin-1-ium is sourced from PubChem (CID 135077919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).