S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate

C13H18O2S — CID 11276468

IUPACS-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate
SMILESCC(C)(C)SC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1
InChIKeyFDHQOGLXXDKLHY-NSHDSACASA-N
MW238.35 g/mol
LogP3.17
Rot. Bonds3

About S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate

S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate (PubChem CID 11276468) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate
PubChem CID11276468
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate
SMILESCC(C)(C)SC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1
InChIKeyFDHQOGLXXDKLHY-NSHDSACASA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.17
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

Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
(1S)-1-hydroxy-1-phenylpropan-2-one
CID 9815225
1-Hydroxy-1-phenyl-2-propanone
CID 92733
3-Hydroxy-3-phenylpropanoic acid
CID 92959
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082
Stk329392
CID 11041240
Phenylacetylcarbinol, (-)-
CID 9920426
Ethyl 3-phenylhydracrylate, (S)-
CID 853697
Ethyl 3-phenylhydracrylate, (R)-
CID 853698
(R)-3-hydroxy-3-phenylpropionic acid
CID 6950815

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate?
The IUPAC name of S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate (CID 11276468) is S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate is CC(C)(C)SC(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate?
The InChIKey is FDHQOGLXXDKLHY-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate?
S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate has a molecular weight of 238.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate is sourced from PubChem (CID 11276468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).