di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate

C20H33BF4O2S — CID 141492680

IUPACdi(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
SMILESCCC(C)[S+](C(C)CC)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C20H33O2S.BF4/c1-6-16(3)23(17(4)7-2)19(14-11-15-20(21)22-5)18-12-9-8-10-13-18;2-1(3,4)5/h8-10,12-13,16-17,19H,6-7,11,14-15H2,1-5H3;/q+1;-1
InChIKeyPDPBDBSKSMQROB-UHFFFAOYSA-N
MW424.35 g/mol
LogP6.59
Rot. Bonds10

About di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate

di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate (PubChem CID 141492680) has the molecular formula C20H33BF4O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Namedi(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
PubChem CID141492680
Molecular FormulaC20H33BF4O2S
Molecular Weight424.35 g/mol
Exact Mass424.22
IUPAC Namedi(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
SMILESCCC(C)[S+](C(C)CC)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C20H33O2S.BF4/c1-6-16(3)23(17(4)7-2)19(14-11-15-20(21)22-5)18-12-9-8-10-13-18;2-1(3,4)5/h8-10,12-13,16-17,19H,6-7,11,14-15H2,1-5H3;/q+1;-1
InChIKeyPDPBDBSKSMQROB-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 56.59
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': 'heavy_metal', 'substructure': 'N/A'}

Analyze di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
The IUPAC name of di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate (CID 141492680) is di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate.
What is the SMILES notation for di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
The canonical SMILES for di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate is CCC(C)[S+](C(C)CC)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
The InChIKey is PDPBDBSKSMQROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O2S.BF4/c1-6-16(3)23(17(4)7-2)19(14-11-15-20(21)22-5)18-12-9-8-10-13-18;2-1(3,4)5/h8-10,12-13,16-17,19H,6-7,11,14-15H2,1-5H3;/q+1;-1.
What are the key properties of di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate?
di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate has a molecular weight of 424.35 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 141492680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).