S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate

C13H18O3S — CID 19922573

IUPACS-ethyl 3-hydroxy-4-phenylmethoxybutanethioate
SMILESCCSC(=O)CC(O)COCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyGJGYIIUGZGQJIY-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.23
Rot. Bonds7

About S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate

S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate (PubChem CID 19922573) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate.

Molecular Properties

Compound NameS-ethyl 3-hydroxy-4-phenylmethoxybutanethioate
PubChem CID19922573
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC NameS-ethyl 3-hydroxy-4-phenylmethoxybutanethioate
SMILESCCSC(=O)CC(O)COCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyGJGYIIUGZGQJIY-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate 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

{2-Methyl-2-[4-(propan-2-yl)phenyl]-1,3-oxathiolan-5-yl}methanol
CID 212624
benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate
CID 11482262
Ethyl (+-)-4-benzyloxy-3-hydroxybutanoate
CID 561536
S-ethyl (3R)-3-hydroxy-3-phenylpropanethioate
CID 9877751
S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11608270
S-ethyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12110933
(3R,4R)-4-hydroxy-3-methyl-5-phenylmethoxypentan-2-one
CID 12195945
Ethyl (R)-4-benzyloxy-3-hydroxybutyrate
CID 2733988
ethyl(S)-4-benzyloxy-3-hydroxybutyrate
CID 8030429
5-O-Benzyl-1-deoxy-D-xylulose
CID 11064071
(3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one
CID 11790833
(r)-4-Benzyloxy-3-hydroxybutanoic acid methyl ester
CID 11984349

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate?
The IUPAC name of S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate (CID 19922573) is S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate.
What is the SMILES notation for S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate?
The canonical SMILES for S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate is CCSC(=O)CC(O)COCc1ccccc1.
What is the InChIKey of S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate?
The InChIKey is GJGYIIUGZGQJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3.
What are the key properties of S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate?
S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate has a molecular weight of 254.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-hydroxy-4-phenylmethoxybutanethioate is sourced from PubChem (CID 19922573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).