ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate

C34H54BBrF4O4S2 — CID 157287082

IUPACethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate
SMILESCCSC(C)C.CC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1.COC(=O)CCCC(Br)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H27O2S.C12H15BrO2.C5H12S.BF4/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15;1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10;1-4-6-5(2)3;2-1(3,4)5/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3;2-4,6-7,11H,5,8-9H2,1H3;5H,4H2,1-3H3;/q+1;;;-1
InChIKeyBAIZGKRUOPRPII-UHFFFAOYSA-N
MW757.64 g/mol
LogP11.03
Rot. Bonds15

About ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate

ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate (PubChem CID 157287082) has the molecular formula C34H54BBrF4O4S2 and a molecular weight of 757.64 g/mol. Its IUPAC name is ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate.

Molecular Properties

Compound Nameethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate
PubChem CID157287082
Molecular FormulaC34H54BBrF4O4S2
Molecular Weight757.64 g/mol
Exact Mass756.27
IUPAC Nameethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate
SMILESCCSC(C)C.CC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1.COC(=O)CCCC(Br)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H27O2S.C12H15BrO2.C5H12S.BF4/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15;1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10;1-4-6-5(2)3;2-1(3,4)5/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3;2-4,6-7,11H,5,8-9H2,1H3;5H,4H2,1-3H3;/q+1;;;-1
InChIKeyBAIZGKRUOPRPII-UHFFFAOYSA-N
XLogP11.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.64
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-acetylsulfanyl-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-bromo-2-[4-(trifluoromethyl)phenyl]acetate;methyl 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetate
CID 160621454
Dimethyl 2,6-bis(2-methylsulfanyl-2-phenylethyl)heptanedioate
CID 57772429
Octadecyl 6,8-bis(benzylsulfanyl)octanoate
CID 138472814
Hexadecyl 6,8-bis(benzylsulfanyl)octanoate
CID 138472817
(5-Methoxy-5-oxo-1-phenylpentyl)-methyl-propan-2-ylsulfanium tetrafluoroborate
CID 140759647
Didodecyl-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
CID 140759649
Dodecyl-(5-methoxy-5-oxo-1-phenylpentyl)-methylsulfanium tetrafluoroborate
CID 140759651
Ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate
CID 140759652
(5-Methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
CID 140759654
(5-Hexoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium tetrafluoroborate
CID 140912893
Di(butan-2-yl)-(5-methoxy-5-oxo-1-phenylpentyl)sulfanium tetrafluoroborate
CID 141492680
(5-Methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate
CID 157063889

Frequently Asked Questions

What is the IUPAC name of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate?
The IUPAC name of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate (CID 157287082) is ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate.
What is the SMILES notation for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate?
The canonical SMILES for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate is CCSC(C)C.CC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1.COC(=O)CCCC(Br)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate?
The InChIKey is BAIZGKRUOPRPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O2S.C12H15BrO2.C5H12S.BF4/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15;1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10;1-4-6-5(2)3;2-1(3,4)5/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3;2-4,6-7,11H,5,8-9H2,1H3;5H,4H2,1-3H3;/q+1;;;-1.
What are the key properties of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate?
ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate has a molecular weight of 757.64 g/mol, XLogP of 11.03, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate is sourced from PubChem (CID 157287082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).