(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate

C36H58BBrF4O4S2 — CID 157063889

IUPAC(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate
SMILESCC(C)SC(C)C.COC(=O)CCCC(Br)c1ccccc1.COC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C18H29O2S.C12H15BrO2.C6H14S.BF4/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16;1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10;1-5(2)7-6(3)4;2-1(3,4)5/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3;2-4,6-7,11H,5,8-9H2,1H3;5-6H,1-4H3;/q+1;;;-1
InChIKeyABQKCNPVABYOER-UHFFFAOYSA-N
MW785.70 g/mol
LogP11.81
Rot. Bonds15

About (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate

(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate (PubChem CID 157063889) has the molecular formula C36H58BBrF4O4S2 and a molecular weight of 785.70 g/mol. Its IUPAC name is (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate.

Molecular Properties

Compound Name(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate
PubChem CID157063889
Molecular FormulaC36H58BBrF4O4S2
Molecular Weight785.70 g/mol
Exact Mass784.30
IUPAC Name(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate
SMILESCC(C)SC(C)C.COC(=O)CCCC(Br)c1ccccc1.COC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F
InChIInChI=1S/C18H29O2S.C12H15BrO2.C6H14S.BF4/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16;1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10;1-5(2)7-6(3)4;2-1(3,4)5/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3;2-4,6-7,11H,5,8-9H2,1H3;5-6H,1-4H3;/q+1;;;-1
InChIKeyABQKCNPVABYOER-UHFFFAOYSA-N
XLogP11.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.70
LogP ≤ 511.81
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
Ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium;2-ethylsulfanylpropane;methyl 5-bromo-5-phenylpentanoate;tetrafluoroborate
CID 157287082

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate?
The IUPAC name of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate (CID 157063889) is (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate.
What is the SMILES notation for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate?
The canonical SMILES for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate is CC(C)SC(C)C.COC(=O)CCCC(Br)c1ccccc1.COC(=O)CCCC(c1ccccc1)[S+](C(C)C)C(C)C.F[B-](F)(F)F.
What is the InChIKey of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate?
The InChIKey is ABQKCNPVABYOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O2S.C12H15BrO2.C6H14S.BF4/c1-14(2)21(15(3)4)17(12-9-13-18(19)20-5)16-10-7-6-8-11-16;1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10;1-5(2)7-6(3)4;2-1(3,4)5/h6-8,10-11,14-15,17H,9,12-13H2,1-5H3;2-4,6-7,11H,5,8-9H2,1H3;5-6H,1-4H3;/q+1;;;-1.
What are the key properties of (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate?
(5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate has a molecular weight of 785.70 g/mol, XLogP of 11.81, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium;methyl 5-bromo-5-phenylpentanoate;2-propan-2-ylsulfanylpropane;tetrafluoroborate is sourced from PubChem (CID 157063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).