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

C14H17F3O3S — CID 139612420

IUPAC[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate
SMILESCc1ccc(SC(OC(=O)C(C)C)C(O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c1-8(2)12(19)20-13(11(18)14(15,16)17)21-10-6-4-9(3)5-7-10/h4-8,11,13,18H,1-3H3
InChIKeyZDYPPBHXQKYHPZ-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.54
Rot. Bonds5

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

[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate (PubChem CID 139612420) 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] 2-methylpropanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate
PubChem CID139612420
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate
SMILESCc1ccc(SC(OC(=O)C(C)C)C(O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c1-8(2)12(19)20-13(11(18)14(15,16)17)21-10-6-4-9(3)5-7-10/h4-8,11,13,18H,1-3H3
InChIKeyZDYPPBHXQKYHPZ-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.54
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

3-{[4-(Trifluoromethyl)phenyl]sulfanyl}propanoic acid
CID 20357061
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
Methyl 3-((4-trifluoromethylphenyl)thio)propanoate
CID 163359750
2-Hydroxy-3-(4-methylbenzene-1-sulfinyl)propyl acetate
CID 327159
(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
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
CID 132546128
Acetic acid, fluoro[(4-methylphenyl)thio]-, ethyl ester
CID 10398882
Difluoro-p-tolylsulfanyl-acetic acid ethyl ester
CID 10514554
4-Hydroxy-5-methyl-6-(4-trifluoromethylphenylthio)-2-hexanone
CID 14678244
4-trifluoromethylphenyl 2,3,4-tri-O-acetyl-1,5-dithio-beta-D-xylopyranoside
CID 14795341

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate (CID 139612420) is [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate is Cc1ccc(SC(OC(=O)C(C)C)C(O)C(F)(F)F)cc1.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate?
The InChIKey is ZDYPPBHXQKYHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-8(2)12(19)20-13(11(18)14(15,16)17)21-10-6-4-9(3)5-7-10/h4-8,11,13,18H,1-3H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate?
[3,3,3-trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate has a molecular weight of 322.35 g/mol, XLogP of 3.54, 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] 2-methylpropanoate is sourced from PubChem (CID 139612420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).