S-tert-butyl (3S)-3-hydroxyundecanethioate

C15H30O2S — CID 11043994

IUPACS-tert-butyl (3S)-3-hydroxyundecanethioate
SMILESCCCCCCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C15H30O2S/c1-5-6-7-8-9-10-11-13(16)12-14(17)18-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyCXCBFPKPYKBYMO-ZDUSSCGKSA-N
MW274.47 g/mol
LogP4.55
Rot. Bonds9

About S-tert-butyl (3S)-3-hydroxyundecanethioate

S-tert-butyl (3S)-3-hydroxyundecanethioate (PubChem CID 11043994) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-hydroxyundecanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-hydroxyundecanethioate
PubChem CID11043994
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC NameS-tert-butyl (3S)-3-hydroxyundecanethioate
SMILESCCCCCCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C15H30O2S/c1-5-6-7-8-9-10-11-13(16)12-14(17)18-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyCXCBFPKPYKBYMO-ZDUSSCGKSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

S-ethyl 12-hydroxydodecanethioate
CID 4110197
S-(tert-Butyl) 12-hydroxyoctadecanethioate
CID 545752
2,2-Difluoro-3-hydroxyoctanethioic acid S-tert-butyl ester
CID 10730630
S-butyl 2,2-difluoro-3-hydroxyoctanethioate
CID 88299753
S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 10861389
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11001213
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
S-(3-ethylpentan-3-yl) (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 13693013
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
S-methyl 2-hydroxyoctanethioate
CID 14398437

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-hydroxyundecanethioate?
The IUPAC name of S-tert-butyl (3S)-3-hydroxyundecanethioate (CID 11043994) is S-tert-butyl (3S)-3-hydroxyundecanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-hydroxyundecanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-hydroxyundecanethioate is CCCCCCCC[C@H](O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-3-hydroxyundecanethioate?
The InChIKey is CXCBFPKPYKBYMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H30O2S/c1-5-6-7-8-9-10-11-13(16)12-14(17)18-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-hydroxyundecanethioate?
S-tert-butyl (3S)-3-hydroxyundecanethioate has a molecular weight of 274.47 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-hydroxyundecanethioate is sourced from PubChem (CID 11043994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).