S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate

C11H20O2S — CID 134993002

IUPACS-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate
SMILESCCSC(=O)C[C@H](O)C1CCCCC1
InChIInChI=1S/C11H20O2S/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h9-10,12H,2-8H2,1H3/t10-/m0/s1
InChIKeyZLXXEHHXQCWFGF-JTQLQIEISA-N
MW216.35 g/mol
LogP2.60
Rot. Bonds4

About S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate

S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate (PubChem CID 134993002) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate
PubChem CID134993002
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC NameS-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate
SMILESCCSC(=O)C[C@H](O)C1CCCCC1
InChIInChI=1S/C11H20O2S/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h9-10,12H,2-8H2,1H3/t10-/m0/s1
InChIKeyZLXXEHHXQCWFGF-JTQLQIEISA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal
CID 135005942

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate?
The IUPAC name of S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate (CID 134993002) is S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate.
What is the SMILES notation for S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate?
The canonical SMILES for S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate is CCSC(=O)C[C@H](O)C1CCCCC1.
What is the InChIKey of S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate?
The InChIKey is ZLXXEHHXQCWFGF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h9-10,12H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate?
S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate has a molecular weight of 216.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate is sourced from PubChem (CID 134993002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).