[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform

C25H22F3OS3+ — CID 158121624

IUPAC[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform
SMILESCC(=O)c1ccc(Sc2ccc([SH2+])s2)cc1.FC(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10OS3.C12H10.CHF3/c1-8(13)9-2-4-10(5-3-9)15-12-7-6-11(14)16-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3)4/h2-7,14H,1H3;1-10H;1H/p+1
InChIKeyFRRFAZNMBGHUPN-UHFFFAOYSA-O
MW491.65 g/mol
LogP8.00
Rot. Bonds4

About [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform

[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform (PubChem CID 158121624) has the molecular formula C25H22F3OS3+ and a molecular weight of 491.65 g/mol. Its IUPAC name is [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform.

Molecular Properties

Compound Name[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform
PubChem CID158121624
Molecular FormulaC25H22F3OS3+
Molecular Weight491.65 g/mol
Exact Mass491.08
IUPAC Name[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform
SMILESCC(=O)c1ccc(Sc2ccc([SH2+])s2)cc1.FC(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10OS3.C12H10.CHF3/c1-8(13)9-2-4-10(5-3-9)15-12-7-6-11(14)16-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3)4/h2-7,14H,1H3;1-10H;1H/p+1
InChIKeyFRRFAZNMBGHUPN-UHFFFAOYSA-O
XLogP8.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform?
The IUPAC name of [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform (CID 158121624) is [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform.
What is the SMILES notation for [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform?
The canonical SMILES for [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform is CC(=O)c1ccc(Sc2ccc([SH2+])s2)cc1.FC(F)F.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform?
The InChIKey is FRRFAZNMBGHUPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10OS3.C12H10.CHF3/c1-8(13)9-2-4-10(5-3-9)15-12-7-6-11(14)16-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-1(3)4/h2-7,14H,1H3;1-10H;1H/p+1.
What are the key properties of [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform?
[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform has a molecular weight of 491.65 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform is sourced from PubChem (CID 158121624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).