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

C12H23FOS — CID 129265074

IUPACS-methyl (2R,3R)-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-GHMZBOCLSA-N
MW234.38 g/mol
LogP4.21
Rot. Bonds8

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

S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate (PubChem CID 129265074) has the molecular formula C12H23FOS and a molecular weight of 234.38 g/mol. Its IUPAC name is S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate.

Molecular Properties

Compound NameS-methyl (2R,3R)-3-fluoro-2-methyldecanethioate
PubChem CID129265074
Molecular FormulaC12H23FOS
Molecular Weight234.38 g/mol
Exact Mass234.15
IUPAC NameS-methyl (2R,3R)-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-GHMZBOCLSA-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'}

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Related Compounds

1,3-difluoro-2-methyloctane
CID 134441598
4-hydroxy-3-methyldecan-2-one
CID 14120382
3,4,5-trifluorododecanoic acid
CID 174386884
2-fluoroundecanoic acid
CID 24976101
2-methyldecanoyl chloride
CID 19022279
(2S)-2-methyloctadecanoyl chloride
CID 88703138
3-bromo-4-fluorononan-2-one
CID 11593889
2-fluorohenicosane
CID 91354486
2-methylnonadecane;propan-2-one
CID 141405407
(2R,3S,4R)-2,3,4-trifluorononane
CID 102212838
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate?
The IUPAC name of S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate (CID 129265074) is S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate.
What is the SMILES notation for S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate?
The canonical SMILES for S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate is CCCCCCC[C@@H](F)[C@@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2R,3R)-3-fluoro-2-methyldecanethioate?
The InChIKey is HVAONGZXBXGSMS-GHMZBOCLSA-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,3R)-3-fluoro-2-methyldecanethioate?
S-methyl (2R,3R)-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,3R)-3-fluoro-2-methyldecanethioate is sourced from PubChem (CID 129265074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).