(1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate

C14H17F3O3S — CID 139612418

IUPAC(1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate
SMILESCCCC(=O)OC(SCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C14H17F3O3S/c1-2-6-11(18)20-13(12(19)14(15,16)17)21-9-10-7-4-3-5-8-10/h3-5,7-8,12-13,19H,2,6,9H2,1H3
InChIKeyXBGDLKWOHDAHOA-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.51
Rot. Bonds7

About (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate

(1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate (PubChem CID 139612418) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate.

Molecular Properties

Compound Name(1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate
PubChem CID139612418
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name(1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate
SMILESCCCC(=O)OC(SCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C14H17F3O3S/c1-2-6-11(18)20-13(12(19)14(15,16)17)21-9-10-7-4-3-5-8-10/h3-5,7-8,12-13,19H,2,6,9H2,1H3
InChIKeyXBGDLKWOHDAHOA-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzylsulfanylethyl butanoate
CID 102387800
[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
CID 102004019
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
diphenoxymethyl butanoate
CID 66798097
methane;1-phenylethyl butanoate
CID 175131064
(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
CID 10871234
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium
CID 172859946
(2-phenylacetyl) butanoate
CID 54432060
(2S)-2-benzylsulfanylbutanal
CID 102216800
butanoyloxy(triphenyl)phosphanium
CID 57167471

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate?
The IUPAC name of (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate (CID 139612418) is (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate.
What is the SMILES notation for (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate?
The canonical SMILES for (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate is CCCC(=O)OC(SCc1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate?
The InChIKey is XBGDLKWOHDAHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-2-6-11(18)20-13(12(19)14(15,16)17)21-9-10-7-4-3-5-8-10/h3-5,7-8,12-13,19H,2,6,9H2,1H3.
What are the key properties of (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate?
(1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate has a molecular weight of 322.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfanyl-3,3,3-trifluoro-2-hydroxypropyl) butanoate is sourced from PubChem (CID 139612418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).