S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate

C12H22O2S — CID 14386127

IUPACS-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)C1CCCCC1
InChIInChI=1S/C12H22O2S/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h9-11,13H,3-8H2,1-2H3/t9-,11-/m0/s1
InChIKeySJCZVUFNVFQPRD-ONGXEEELSA-N
MW230.37 g/mol
LogP2.84
Rot. Bonds4

About S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate

S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate (PubChem CID 14386127) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
PubChem CID14386127
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC NameS-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)C1CCCCC1
InChIInChI=1S/C12H22O2S/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h9-11,13H,3-8H2,1-2H3/t9-,11-/m0/s1
InChIKeySJCZVUFNVFQPRD-ONGXEEELSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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 (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
S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 134993002
(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal
CID 135005942
S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate
CID 10870445

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The IUPAC name of S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate (CID 14386127) is S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate.
What is the SMILES notation for S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The canonical SMILES for S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate is CCSC(=O)[C@@H](C)[C@H](O)C1CCCCC1.
What is the InChIKey of S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The InChIKey is SJCZVUFNVFQPRD-ONGXEEELSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h9-11,13H,3-8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate has a molecular weight of 230.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate is sourced from PubChem (CID 14386127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).