S-methyl decanethioate

C11H22OS — CID 6429307

IUPACS-methyl decanethioate
SMILESCCCCCCCCCC(=O)SC
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
InChIKeyZEBQAJHDEMWJOU-UHFFFAOYSA-N
MW202.36 g/mol
LogP4.02
Rot. Bonds8

About S-methyl decanethioate

S-methyl decanethioate (PubChem CID 6429307) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is S-methyl decanethioate.

Molecular Properties

Compound NameS-methyl decanethioate
PubChem CID6429307
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC NameS-methyl decanethioate
SMILESCCCCCCCCCC(=O)SC
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
InChIKeyZEBQAJHDEMWJOU-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl decanethioate?
The IUPAC name of S-methyl decanethioate (CID 6429307) is S-methyl decanethioate.
What is the SMILES notation for S-methyl decanethioate?
The canonical SMILES for S-methyl decanethioate is CCCCCCCCCC(=O)SC.
What is the InChIKey of S-methyl decanethioate?
The InChIKey is ZEBQAJHDEMWJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3.
What are the key properties of S-methyl decanethioate?
S-methyl decanethioate has a molecular weight of 202.36 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl decanethioate is sourced from PubChem (CID 6429307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).