(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid

C12H13F3O3S — CID 11033717

IUPAC(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid
SMILESCc1ccc(S[C@@H](CC(=O)O)[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3S/c1-7-2-4-8(5-3-7)19-9(6-10(16)17)11(18)12(13,14)15/h2-5,9,11,18H,6H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyZCBVMNIXROQGRP-GXSJLCMTSA-N
MW294.29 g/mol
LogP2.85
Rot. Bonds5

About (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid

(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid (PubChem CID 11033717) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid.

Molecular Properties

Compound Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid
PubChem CID11033717
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid
SMILESCc1ccc(S[C@@H](CC(=O)O)[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3S/c1-7-2-4-8(5-3-7)19-9(6-10(16)17)11(18)12(13,14)15/h2-5,9,11,18H,6H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyZCBVMNIXROQGRP-GXSJLCMTSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid?
The IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid (CID 11033717) is (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid.
What is the SMILES notation for (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid?
The canonical SMILES for (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid is Cc1ccc(S[C@@H](CC(=O)O)[C@@H](O)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid?
The InChIKey is ZCBVMNIXROQGRP-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-7-2-4-8(5-3-7)19-9(6-10(16)17)11(18)12(13,14)15/h2-5,9,11,18H,6H2,1H3,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid?
(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid has a molecular weight of 294.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid is sourced from PubChem (CID 11033717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).