S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate

C13H26O2S — CID 14386131

IUPACS-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
SMILESCCCCCCC[C@@H](O)[C@@H](C)C(=O)SCC
InChIInChI=1S/C13H26O2S/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h11-12,14H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyPTEIIPIZGHZZLD-VXGBXAGGSA-N
MW246.42 g/mol
LogP3.62
Rot. Bonds9

About S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate

S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate (PubChem CID 14386131) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate.

Molecular Properties

Compound NameS-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
PubChem CID14386131
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC NameS-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
SMILESCCCCCCC[C@@H](O)[C@@H](C)C(=O)SCC
InChIInChI=1S/C13H26O2S/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h11-12,14H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyPTEIIPIZGHZZLD-VXGBXAGGSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.62
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 (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 59125061
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-(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
S-ethyl (3R)-3-hydroxyheptanethioate
CID 134992690

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate?
The IUPAC name of S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate (CID 14386131) is S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate.
What is the SMILES notation for S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate?
The canonical SMILES for S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate is CCCCCCC[C@@H](O)[C@@H](C)C(=O)SCC.
What is the InChIKey of S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate?
The InChIKey is PTEIIPIZGHZZLD-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26O2S/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h11-12,14H,4-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate?
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate has a molecular weight of 246.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate is sourced from PubChem (CID 14386131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).