S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate

C12H15ClO2S — CID 14386114

IUPACS-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-8,11,14H,3H2,1-2H3/t8-,11-/m0/s1
InChIKeyPJTIPANZLIKPCA-KWQFWETISA-N
MW258.77 g/mol
LogP3.29
Rot. Bonds4

About S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate

S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate (PubChem CID 14386114) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate
PubChem CID14386114
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC NameS-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-8,11,14H,3H2,1-2H3/t8-,11-/m0/s1
InChIKeyPJTIPANZLIKPCA-KWQFWETISA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.29
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 (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate?
The IUPAC name of S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate (CID 14386114) is S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate.
What is the SMILES notation for S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate?
The canonical SMILES for S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate is CCSC(=O)[C@@H](C)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate?
The InChIKey is PJTIPANZLIKPCA-KWQFWETISA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-3-16-12(15)8(2)11(14)9-4-6-10(13)7-5-9/h4-8,11,14H,3H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate?
S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate has a molecular weight of 258.77 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanethioate is sourced from PubChem (CID 14386114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).