[1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium

C16H14F3OS2+ — CID 135013504

IUPAC[1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium
SMILES[H]/[O+]=C(/CC(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3OS2/c17-16(18,19)14(20)11-15(21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h1-10,15H,11H2/p+1
InChIKeyMQXZNENFXWRHHA-UHFFFAOYSA-O
MW343.42 g/mol
LogP5.39
Rot. Bonds6

About [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium

[1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium (PubChem CID 135013504) has the molecular formula C16H14F3OS2+ and a molecular weight of 343.42 g/mol. Its IUPAC name is [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium.

Molecular Properties

Compound Name[1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium
PubChem CID135013504
Molecular FormulaC16H14F3OS2+
Molecular Weight343.42 g/mol
Exact Mass343.04
IUPAC Name[1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium
SMILES[H]/[O+]=C(/CC(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3OS2/c17-16(18,19)14(20)11-15(21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h1-10,15H,11H2/p+1
InChIKeyMQXZNENFXWRHHA-UHFFFAOYSA-O
XLogP5.39
TPSA21.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium?
The IUPAC name of [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium (CID 135013504) is [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium.
What is the SMILES notation for [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium?
The canonical SMILES for [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium is [H]/[O+]=C(/CC(Sc1ccccc1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium?
The InChIKey is MQXZNENFXWRHHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13F3OS2/c17-16(18,19)14(20)11-15(21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h1-10,15H,11H2/p+1.
What are the key properties of [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium?
[1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium has a molecular weight of 343.42 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium is sourced from PubChem (CID 135013504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).