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

C13H15F3O3S — CID 139612426

IUPAC[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate
SMILESCCC(=O)OC(Sc1ccc(C)cc1)C(O)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-3-10(17)19-12(11(18)13(14,15)16)20-9-6-4-8(2)5-7-9/h4-7,11-12,18H,3H2,1-2H3
InChIKeyIHZYRWPZGCVHAG-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.29
Rot. Bonds5

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

[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate (PubChem CID 139612426) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate
PubChem CID139612426
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate
SMILESCCC(=O)OC(Sc1ccc(C)cc1)C(O)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-3-10(17)19-12(11(18)13(14,15)16)20-9-6-4-8(2)5-7-9/h4-7,11-12,18H,3H2,1-2H3
InChIKeyIHZYRWPZGCVHAG-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.29
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

1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
3-{[4-(Trifluoromethyl)phenyl]sulfanyl}propanoic acid
CID 20357061
Ethyl 3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-ynoate
CID 124177921
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
14738-27-3
CID 271492
2-((4-(Trifluoromethyl)phenyl)thio)acetic acid
CID 5339850
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13899495

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate (CID 139612426) is [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate is CCC(=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] propanoate?
The InChIKey is IHZYRWPZGCVHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-3-10(17)19-12(11(18)13(14,15)16)20-9-6-4-8(2)5-7-9/h4-7,11-12,18H,3H2,1-2H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate?
[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] propanoate has a molecular weight of 308.32 g/mol, XLogP of 3.29, 5 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] propanoate is sourced from PubChem (CID 139612426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).