S-ethyl (3R)-3-hydroxyheptanethioate

C9H18O2S — CID 134992690

IUPACS-ethyl (3R)-3-hydroxyheptanethioate
SMILESCCCC[C@@H](O)CC(=O)SCC
InChIInChI=1S/C9H18O2S/c1-3-5-6-8(10)7-9(11)12-4-2/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyUDGAZCXOKIJFBE-MRVPVSSYSA-N
MW190.31 g/mol
LogP2.21
Rot. Bonds6

About S-ethyl (3R)-3-hydroxyheptanethioate

S-ethyl (3R)-3-hydroxyheptanethioate (PubChem CID 134992690) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is S-ethyl (3R)-3-hydroxyheptanethioate.

Molecular Properties

Compound NameS-ethyl (3R)-3-hydroxyheptanethioate
PubChem CID134992690
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC NameS-ethyl (3R)-3-hydroxyheptanethioate
SMILESCCCC[C@@H](O)CC(=O)SCC
InChIInChI=1S/C9H18O2S/c1-3-5-6-8(10)7-9(11)12-4-2/h8,10H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyUDGAZCXOKIJFBE-MRVPVSSYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-ethyl (3R)-3-hydroxyheptanethioate 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

6-Ethylthio-4-hydroxy-2-heptanone
CID 23183284
S-ethyl 12-hydroxydodecanethioate
CID 4110197
S-butyl 2,2-difluoro-3-hydroxyoctanethioate
CID 88299753
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
9-(1-Hydroxyethyl)thionan-2-one
CID 134855553
S-tert-butyl (3S)-3-hydroxyhexanethioate
CID 134979110
(3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one
CID 135006735
S-(2,3-dihydroxypropyl) dodecanethioate
CID 9796035
S-ethyl 6-hydroxyhexanethioate
CID 12717368

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3R)-3-hydroxyheptanethioate?
The IUPAC name of S-ethyl (3R)-3-hydroxyheptanethioate (CID 134992690) is S-ethyl (3R)-3-hydroxyheptanethioate.
What is the SMILES notation for S-ethyl (3R)-3-hydroxyheptanethioate?
The canonical SMILES for S-ethyl (3R)-3-hydroxyheptanethioate is CCCC[C@@H](O)CC(=O)SCC.
What is the InChIKey of S-ethyl (3R)-3-hydroxyheptanethioate?
The InChIKey is UDGAZCXOKIJFBE-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-5-6-8(10)7-9(11)12-4-2/h8,10H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of S-ethyl (3R)-3-hydroxyheptanethioate?
S-ethyl (3R)-3-hydroxyheptanethioate has a molecular weight of 190.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R)-3-hydroxyheptanethioate is sourced from PubChem (CID 134992690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).