triethyl-[(2-fluorophenyl)disulfanyl]azanium

C12H19FNS2+ — CID 174731021

IUPACtriethyl-[(2-fluorophenyl)disulfanyl]azanium
SMILESCC[N+](CC)(CC)SSc1ccccc1F
InChIInChI=1S/C12H19FNS2/c1-4-14(5-2,6-3)16-15-12-10-8-7-9-11(12)13/h7-10H,4-6H2,1-3H3/q+1
InChIKeyPMWDPCSVXROJGL-UHFFFAOYSA-N
MW260.42 g/mol
LogP4.36
Rot. Bonds6

About triethyl-[(2-fluorophenyl)disulfanyl]azanium

triethyl-[(2-fluorophenyl)disulfanyl]azanium (PubChem CID 174731021) has the molecular formula C12H19FNS2+ and a molecular weight of 260.42 g/mol. Its IUPAC name is triethyl-[(2-fluorophenyl)disulfanyl]azanium.

Molecular Properties

Compound Nametriethyl-[(2-fluorophenyl)disulfanyl]azanium
PubChem CID174731021
Molecular FormulaC12H19FNS2+
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Nametriethyl-[(2-fluorophenyl)disulfanyl]azanium
SMILESCC[N+](CC)(CC)SSc1ccccc1F
InChIInChI=1S/C12H19FNS2/c1-4-14(5-2,6-3)16-15-12-10-8-7-9-11(12)13/h7-10H,4-6H2,1-3H3/q+1
InChIKeyPMWDPCSVXROJGL-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

triethyl-(phenyldisulfanyl)azanium
CID 174730992
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CID 175123517
1-(1-bromoethylsulfanyl)-2-fluorobenzene
CID 70101466
N-ethyl-3-(2-fluorophenyl)sulfanylbutan-2-amine
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CID 116852360
1-[(E)-but-2-enyl]sulfanyl-2-fluorobenzene
CID 131238678
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one
CID 79446136
1-(2-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 64621833
2-[(2-fluorophenyl)sulfanylmethyl]prop-2-en-1-amine
CID 103068055

Frequently Asked Questions

What is the IUPAC name of triethyl-[(2-fluorophenyl)disulfanyl]azanium?
The IUPAC name of triethyl-[(2-fluorophenyl)disulfanyl]azanium (CID 174731021) is triethyl-[(2-fluorophenyl)disulfanyl]azanium.
What is the SMILES notation for triethyl-[(2-fluorophenyl)disulfanyl]azanium?
The canonical SMILES for triethyl-[(2-fluorophenyl)disulfanyl]azanium is CC[N+](CC)(CC)SSc1ccccc1F.
What is the InChIKey of triethyl-[(2-fluorophenyl)disulfanyl]azanium?
The InChIKey is PMWDPCSVXROJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FNS2/c1-4-14(5-2,6-3)16-15-12-10-8-7-9-11(12)13/h7-10H,4-6H2,1-3H3/q+1.
What are the key properties of triethyl-[(2-fluorophenyl)disulfanyl]azanium?
triethyl-[(2-fluorophenyl)disulfanyl]azanium has a molecular weight of 260.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(2-fluorophenyl)disulfanyl]azanium is sourced from PubChem (CID 174731021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).