S-tert-butyl (3S)-3,8-dihydroxyoctanethioate

C12H24O3S — CID 10955917

IUPACS-tert-butyl (3S)-3,8-dihydroxyoctanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCCCCO
InChIInChI=1S/C12H24O3S/c1-12(2,3)16-11(15)9-10(14)7-5-4-6-8-13/h10,13-14H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyFNIBJPQSTMRWRG-JTQLQIEISA-N
MW248.39 g/mol
LogP2.35
Rot. Bonds7

About S-tert-butyl (3S)-3,8-dihydroxyoctanethioate

S-tert-butyl (3S)-3,8-dihydroxyoctanethioate (PubChem CID 10955917) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is S-tert-butyl (3S)-3,8-dihydroxyoctanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3,8-dihydroxyoctanethioate
PubChem CID10955917
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC NameS-tert-butyl (3S)-3,8-dihydroxyoctanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCCCCO
InChIInChI=1S/C12H24O3S/c1-12(2,3)16-11(15)9-10(14)7-5-4-6-8-13/h10,13-14H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyFNIBJPQSTMRWRG-JTQLQIEISA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3,8-dihydroxyoctanethioate?
The IUPAC name of S-tert-butyl (3S)-3,8-dihydroxyoctanethioate (CID 10955917) is S-tert-butyl (3S)-3,8-dihydroxyoctanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3,8-dihydroxyoctanethioate?
The canonical SMILES for S-tert-butyl (3S)-3,8-dihydroxyoctanethioate is CC(C)(C)SC(=O)C[C@@H](O)CCCCCO.
What is the InChIKey of S-tert-butyl (3S)-3,8-dihydroxyoctanethioate?
The InChIKey is FNIBJPQSTMRWRG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24O3S/c1-12(2,3)16-11(15)9-10(14)7-5-4-6-8-13/h10,13-14H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3,8-dihydroxyoctanethioate?
S-tert-butyl (3S)-3,8-dihydroxyoctanethioate has a molecular weight of 248.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3,8-dihydroxyoctanethioate is sourced from PubChem (CID 10955917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).