S-tert-butyl 2-hydroxy-2-phenylethanethioate

C12H16O2S — CID 24976471

IUPACS-tert-butyl 2-hydroxy-2-phenylethanethioate
SMILESCC(C)(C)SC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3
InChIKeyAHHGLGZZPAMTMB-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.78
Rot. Bonds2

About S-tert-butyl 2-hydroxy-2-phenylethanethioate

S-tert-butyl 2-hydroxy-2-phenylethanethioate (PubChem CID 24976471) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is S-tert-butyl 2-hydroxy-2-phenylethanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-hydroxy-2-phenylethanethioate
PubChem CID24976471
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC NameS-tert-butyl 2-hydroxy-2-phenylethanethioate
SMILESCC(C)(C)SC(=O)C(O)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3
InChIKeyAHHGLGZZPAMTMB-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
(-)-Mandelic acid
CID 11914
(+-)-Methyl mandelate
CID 78066
(1S)-1-hydroxy-1-phenylpropan-2-one
CID 9815225
1-Hydroxy-1-phenyl-2-propanone
CID 92733
methyl (2S)-2-hydroxy-2-phenylacetate
CID 643570
Hexyl alpha-hydroxybenzeneacetate
CID 21565
Phenylacetylcarbinol, (-)-
CID 9920426
Methyl (R)-(-)-mandelate
CID 2724623
(R)-Mandelate
CID 5460269
(S)-Mandelate
CID 5460348

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-hydroxy-2-phenylethanethioate?
The IUPAC name of S-tert-butyl 2-hydroxy-2-phenylethanethioate (CID 24976471) is S-tert-butyl 2-hydroxy-2-phenylethanethioate.
What is the SMILES notation for S-tert-butyl 2-hydroxy-2-phenylethanethioate?
The canonical SMILES for S-tert-butyl 2-hydroxy-2-phenylethanethioate is CC(C)(C)SC(=O)C(O)c1ccccc1.
What is the InChIKey of S-tert-butyl 2-hydroxy-2-phenylethanethioate?
The InChIKey is AHHGLGZZPAMTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3.
What are the key properties of S-tert-butyl 2-hydroxy-2-phenylethanethioate?
S-tert-butyl 2-hydroxy-2-phenylethanethioate has a molecular weight of 224.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-hydroxy-2-phenylethanethioate is sourced from PubChem (CID 24976471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).