(2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane

C18H17F5OS — CID 155206610

IUPAC(2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane
SMILESC#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17F5OS/c1-2-3-14-24-18(15-25(19,20,21,22)23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h1,4-13H,3,14-15H2
InChIKeyQTLAJEBCLJAOOD-UHFFFAOYSA-N
MW376.39 g/mol
LogP6.27
Rot. Bonds7

About (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane

(2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane (PubChem CID 155206610) has the molecular formula C18H17F5OS and a molecular weight of 376.39 g/mol. Its IUPAC name is (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane
PubChem CID155206610
Molecular FormulaC18H17F5OS
Molecular Weight376.39 g/mol
Exact Mass376.09
IUPAC Name(2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane
SMILESC#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17F5OS/c1-2-3-14-24-18(15-25(19,20,21,22)23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h1,4-13H,3,14-15H2
InChIKeyQTLAJEBCLJAOOD-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pentafluoro-(2-methoxy-2-phenylpropyl)-lambda6-sulfane
CID 155192023
Pentafluoro-[(2-phenyloxolan-2-yl)methyl]-lambda6-sulfane
CID 155192419
[(Z)-(5,5-diphenyloxolan-3-ylidene)methyl]-pentafluoro-lambda6-sulfane
CID 155192454
3-[2-(Pentafluoro-lambda6-sulfanyl)-1,1-diphenylethoxy]propanenitrile
CID 155195769
pentafluoro-[(Z)-(5-methyl-5-phenyloxolan-3-ylidene)methyl]-lambda6-sulfane
CID 166441949
1-(Trifluoromethyl)-4-[1-[1-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]prop-2-ynyl]benzene
CID 91449358
Benzene, 1,1',1''-[(2-propynyloxy)methylidyne]tris-
CID 10469980
2,2-Diphenyl-3-vinyl-2,5-dihydrofuran
CID 11470668
Benzene, 1,1'-(1-methoxy-2-propynylidene)bis-
CID 12058494
pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-lambda6-sulfane
CID 155191993
(2,2-Diphenyl-2-propan-2-yloxyethyl)-pentafluoro-lambda6-sulfane
CID 155192452
Pentafluoro-(2-pent-3-ynoxy-2,2-diphenylethyl)-lambda6-sulfane
CID 155206595

Frequently Asked Questions

What is the IUPAC name of (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane (CID 155206610) is (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane is C#CCCOC(CS(F)(F)(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane?
The InChIKey is QTLAJEBCLJAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5OS/c1-2-3-14-24-18(15-25(19,20,21,22)23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h1,4-13H,3,14-15H2.
What are the key properties of (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane?
(2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane has a molecular weight of 376.39 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-ynoxy-2,2-diphenylethyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 155206610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).