S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate

C11H20O2S — CID 123990581

IUPACS-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate
SMILESCSC(=O)C(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C11H20O2S/c1-8(12)10(2,3)7-11(4,5)9(13)14-6/h7H2,1-6H3
InChIKeyBKRUCOYTMKOUEC-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.91
Rot. Bonds4

About S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate

S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate (PubChem CID 123990581) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate.

Molecular Properties

Compound NameS-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate
PubChem CID123990581
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC NameS-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate
SMILESCSC(=O)C(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C11H20O2S/c1-8(12)10(2,3)7-11(4,5)9(13)14-6/h7H2,1-6H3
InChIKeyBKRUCOYTMKOUEC-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate?
The IUPAC name of S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate (CID 123990581) is S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate.
What is the SMILES notation for S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate?
The canonical SMILES for S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate is CSC(=O)C(C)(C)CC(C)(C)C(C)=O.
What is the InChIKey of S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate?
The InChIKey is BKRUCOYTMKOUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-8(12)10(2,3)7-11(4,5)9(13)14-6/h7H2,1-6H3.
What are the key properties of S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate?
S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate has a molecular weight of 216.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2,2,4,4-tetramethyl-5-oxohexanethioate is sourced from PubChem (CID 123990581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).