S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate

C11H22O2S — CID 101150795

IUPACS-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate
SMILESCCCCC[C@H](O)[C@H](C)C(=O)SCC
InChIInChI=1S/C11H22O2S/c1-4-6-7-8-10(12)9(3)11(13)14-5-2/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNXLYCKPQEOBVHX-UWVGGRQHSA-N
MW218.36 g/mol
LogP2.84
Rot. Bonds7

About S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate

S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate (PubChem CID 101150795) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate
PubChem CID101150795
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC NameS-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate
SMILESCCCCC[C@H](O)[C@H](C)C(=O)SCC
InChIInChI=1S/C11H22O2S/c1-4-6-7-8-10(12)9(3)11(13)14-5-2/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNXLYCKPQEOBVHX-UWVGGRQHSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.84
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-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 59125075
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
2-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
CID 10955513
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
S-(3-ethylpentan-3-yl) (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 13693013
S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386127
S-ethyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386128
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134904243
S-methyl 3-cyclohexyl-3-hydroxypropanethioate
CID 134939392
S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134979197

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate?
The IUPAC name of S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate (CID 101150795) is S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate.
What is the SMILES notation for S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate?
The canonical SMILES for S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate is CCCCC[C@H](O)[C@H](C)C(=O)SCC.
What is the InChIKey of S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate?
The InChIKey is NXLYCKPQEOBVHX-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22O2S/c1-4-6-7-8-10(12)9(3)11(13)14-5-2/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate?
S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate has a molecular weight of 218.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate is sourced from PubChem (CID 101150795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).