S-tert-butyl 3-hydroxydodecanethioate

C16H32O2S — CID 19922591

IUPACS-tert-butyl 3-hydroxydodecanethioate
SMILESCCCCCCCCCC(O)CC(=O)SC(C)(C)C
InChIInChI=1S/C16H32O2S/c1-5-6-7-8-9-10-11-12-14(17)13-15(18)19-16(2,3)4/h14,17H,5-13H2,1-4H3
InChIKeyABOOZAZSUGASQA-UHFFFAOYSA-N
MW288.50 g/mol
LogP4.94
Rot. Bonds10

About S-tert-butyl 3-hydroxydodecanethioate

S-tert-butyl 3-hydroxydodecanethioate (PubChem CID 19922591) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is S-tert-butyl 3-hydroxydodecanethioate.

Molecular Properties

Compound NameS-tert-butyl 3-hydroxydodecanethioate
PubChem CID19922591
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC NameS-tert-butyl 3-hydroxydodecanethioate
SMILESCCCCCCCCCC(O)CC(=O)SC(C)(C)C
InChIInChI=1S/C16H32O2S/c1-5-6-7-8-9-10-11-12-14(17)13-15(18)19-16(2,3)4/h14,17H,5-13H2,1-4H3
InChIKeyABOOZAZSUGASQA-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 54.94
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-(tert-Butyl) 12-hydroxyoctadecanethioate
CID 545752
2,2-Difluoro-3-hydroxyoctanethioic acid S-tert-butyl ester
CID 10730630
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-cyclohexyl 12-hydroxyoctadecanethioate
CID 85929963
S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134904243
S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134979197

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 3-hydroxydodecanethioate?
The IUPAC name of S-tert-butyl 3-hydroxydodecanethioate (CID 19922591) is S-tert-butyl 3-hydroxydodecanethioate.
What is the SMILES notation for S-tert-butyl 3-hydroxydodecanethioate?
The canonical SMILES for S-tert-butyl 3-hydroxydodecanethioate is CCCCCCCCCC(O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 3-hydroxydodecanethioate?
The InChIKey is ABOOZAZSUGASQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-5-6-7-8-9-10-11-12-14(17)13-15(18)19-16(2,3)4/h14,17H,5-13H2,1-4H3.
What are the key properties of S-tert-butyl 3-hydroxydodecanethioate?
S-tert-butyl 3-hydroxydodecanethioate has a molecular weight of 288.50 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 3-hydroxydodecanethioate is sourced from PubChem (CID 19922591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).