[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate

C15H29BF4O3S — CID 11474327

IUPAC[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate
SMILESC[S+](C)[C@H](C(=O)OC(C)(C)C)[C@@H](O)C1CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C15H29O3S.BF4/c1-15(2,3)18-14(17)13(19(4)5)12(16)11-9-7-6-8-10-11;2-1(3,4)5/h11-13,16H,6-10H2,1-5H3;/q+1;-1/t12-,13-;/m0./s1
InChIKeyVMHQCPZWRJUSBF-QNTKWALQSA-N
MW376.27 g/mol
LogP3.82
Rot. Bonds4

About [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate

[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate (PubChem CID 11474327) has the molecular formula C15H29BF4O3S and a molecular weight of 376.27 g/mol. Its IUPAC name is [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate
PubChem CID11474327
Molecular FormulaC15H29BF4O3S
Molecular Weight376.27 g/mol
Exact Mass376.19
IUPAC Name[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate
SMILESC[S+](C)[C@H](C(=O)OC(C)(C)C)[C@@H](O)C1CCCCC1.F[B-](F)(F)F
InChIInChI=1S/C15H29O3S.BF4/c1-15(2,3)18-14(17)13(19(4)5)12(16)11-9-7-6-8-10-11;2-1(3,4)5/h11-13,16H,6-10H2,1-5H3;/q+1;-1/t12-,13-;/m0./s1
InChIKeyVMHQCPZWRJUSBF-QNTKWALQSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate with MolForge

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Related Compounds

[(1R,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium
CID 11372296
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate
CID 70042527
tert-butyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 15091153
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
tert-butyl carbamate;molecular hydrogen;propan-2-ylcyclohexane
CID 142366639
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl 2-[[(1R)-1-cyclohexylethyl]amino]acetate
CID 81386235
tert-butyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81384159
tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate
CID 116775028
tert-butyl carbamate;3-cyclohexyl-2-hydroxybutanoic acid
CID 22616826

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate?
The IUPAC name of [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate (CID 11474327) is [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate.
What is the SMILES notation for [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate?
The canonical SMILES for [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate is C[S+](C)[C@H](C(=O)OC(C)(C)C)[C@@H](O)C1CCCCC1.F[B-](F)(F)F.
What is the InChIKey of [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate?
The InChIKey is VMHQCPZWRJUSBF-QNTKWALQSA-N. The full InChI is InChI=1S/C15H29O3S.BF4/c1-15(2,3)18-14(17)13(19(4)5)12(16)11-9-7-6-8-10-11;2-1(3,4)5/h11-13,16H,6-10H2,1-5H3;/q+1;-1/t12-,13-;/m0./s1.
What are the key properties of [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate?
[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate has a molecular weight of 376.27 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate is sourced from PubChem (CID 11474327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).