S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate

C13H18O2S — CID 10399322

IUPACS-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate
SMILESCCSC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-4-16-12(15)13(2,3)11(14)10-8-6-5-7-9-10/h5-9,11,14H,4H2,1-3H3
InChIKeyQRFMXLOFUWHNSV-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.03
Rot. Bonds4

About S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate

S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate (PubChem CID 10399322) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate
PubChem CID10399322
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC NameS-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate
SMILESCCSC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-4-16-12(15)13(2,3)11(14)10-8-6-5-7-9-10/h5-9,11,14H,4H2,1-3H3
InChIKeyQRFMXLOFUWHNSV-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate?
The IUPAC name of S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate (CID 10399322) is S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate.
What is the SMILES notation for S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate?
The canonical SMILES for S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate is CCSC(=O)C(C)(C)C(O)c1ccccc1.
What is the InChIKey of S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate?
The InChIKey is QRFMXLOFUWHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-16-12(15)13(2,3)11(14)10-8-6-5-7-9-10/h5-9,11,14H,4H2,1-3H3.
What are the key properties of S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate?
S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate has a molecular weight of 238.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-hydroxy-2,2-dimethyl-3-phenylpropanethioate is sourced from PubChem (CID 10399322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).