S-tert-butyl (3S)-3-methyl-5-oxohexanethioate

C11H20O2S — CID 11333409

IUPACS-tert-butyl (3S)-3-methyl-5-oxohexanethioate
SMILESCC(=O)C[C@H](C)CC(=O)SC(C)(C)C
InChIInChI=1S/C11H20O2S/c1-8(6-9(2)12)7-10(13)14-11(3,4)5/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyPAFHZFNMMYGHPC-QMMMGPOBSA-N
MW216.35 g/mol
LogP3.05
Rot. Bonds4

About S-tert-butyl (3S)-3-methyl-5-oxohexanethioate

S-tert-butyl (3S)-3-methyl-5-oxohexanethioate (PubChem CID 11333409) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-methyl-5-oxohexanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-methyl-5-oxohexanethioate
PubChem CID11333409
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC NameS-tert-butyl (3S)-3-methyl-5-oxohexanethioate
SMILESCC(=O)C[C@H](C)CC(=O)SC(C)(C)C
InChIInChI=1S/C11H20O2S/c1-8(6-9(2)12)7-10(13)14-11(3,4)5/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyPAFHZFNMMYGHPC-QMMMGPOBSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
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-tert-butyl (3S)-3-methyl-5-oxohexanethioate?
The IUPAC name of S-tert-butyl (3S)-3-methyl-5-oxohexanethioate (CID 11333409) is S-tert-butyl (3S)-3-methyl-5-oxohexanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-methyl-5-oxohexanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-methyl-5-oxohexanethioate is CC(=O)C[C@H](C)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-3-methyl-5-oxohexanethioate?
The InChIKey is PAFHZFNMMYGHPC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20O2S/c1-8(6-9(2)12)7-10(13)14-11(3,4)5/h8H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-methyl-5-oxohexanethioate?
S-tert-butyl (3S)-3-methyl-5-oxohexanethioate has a molecular weight of 216.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-methyl-5-oxohexanethioate is sourced from PubChem (CID 11333409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).