S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate

C12H23FOS — CID 129265072

IUPACS-methyl (2R,3S)-3-fluoro-2-methyldecanethioate
SMILESCCCCCCC[C@H](F)[C@@H](C)C(=O)SC
InChIInChI=1S/C12H23FOS/c1-4-5-6-7-8-9-11(13)10(2)12(14)15-3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyHVAONGZXBXGSMS-MNOVXSKESA-N
MW234.38 g/mol
LogP4.21
Rot. Bonds8

About S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate

S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate (PubChem CID 129265072) has the molecular formula C12H23FOS and a molecular weight of 234.38 g/mol. Its IUPAC name is S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate.

Molecular Properties

Compound NameS-methyl (2R,3S)-3-fluoro-2-methyldecanethioate
PubChem CID129265072
Molecular FormulaC12H23FOS
Molecular Weight234.38 g/mol
Exact Mass234.15
IUPAC NameS-methyl (2R,3S)-3-fluoro-2-methyldecanethioate
SMILESCCCCCCC[C@H](F)[C@@H](C)C(=O)SC
InChIInChI=1S/C12H23FOS/c1-4-5-6-7-8-9-11(13)10(2)12(14)15-3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyHVAONGZXBXGSMS-MNOVXSKESA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.21
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'}

Analyze S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate?
The IUPAC name of S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate (CID 129265072) is S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate.
What is the SMILES notation for S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate?
The canonical SMILES for S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate is CCCCCCC[C@H](F)[C@@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate?
The InChIKey is HVAONGZXBXGSMS-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23FOS/c1-4-5-6-7-8-9-11(13)10(2)12(14)15-3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate?
S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate has a molecular weight of 234.38 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,3S)-3-fluoro-2-methyldecanethioate is sourced from PubChem (CID 129265072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).