[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate

C14H17F3O3S — CID 139612417

IUPAC[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate
SMILESCCCC(=O)OC(Sc1ccc(C)cc1)C(O)C(F)(F)F
InChIInChI=1S/C14H17F3O3S/c1-3-4-11(18)20-13(12(19)14(15,16)17)21-10-7-5-9(2)6-8-10/h5-8,12-13,19H,3-4H2,1-2H3
InChIKeyXKXLBGYZGNRRDW-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.68
Rot. Bonds6

About [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate

[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate (PubChem CID 139612417) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate
PubChem CID139612417
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate
SMILESCCCC(=O)OC(Sc1ccc(C)cc1)C(O)C(F)(F)F
InChIInChI=1S/C14H17F3O3S/c1-3-4-11(18)20-13(12(19)14(15,16)17)21-10-7-5-9(2)6-8-10/h5-8,12-13,19H,3-4H2,1-2H3
InChIKeyXKXLBGYZGNRRDW-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.68
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

Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
[(3S,6R)-3-acetyloxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024110
Methyl 3-((4-trifluoromethylphenyl)thio)propanoate
CID 163359750
2-Hydroxy-3-(4-methylbenzene-1-sulfinyl)propyl acetate
CID 327159
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 11045625
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid
CID 11121471
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
CID 132546128

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate (CID 139612417) is [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate is CCCC(=O)OC(Sc1ccc(C)cc1)C(O)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate?
The InChIKey is XKXLBGYZGNRRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-3-4-11(18)20-13(12(19)14(15,16)17)21-10-7-5-9(2)6-8-10/h5-8,12-13,19H,3-4H2,1-2H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate?
[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate has a molecular weight of 322.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate is sourced from PubChem (CID 139612417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).