S-benzyl 3-hydroxy-5-phenylpentanethioate

C18H20O2S — CID 101235590

IUPACS-benzyl 3-hydroxy-5-phenylpentanethioate
SMILESO=C(CC(O)CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H20O2S/c19-17(12-11-15-7-3-1-4-8-15)13-18(20)21-14-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2
InChIKeyIJQCVHRYOYSGRY-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.83
Rot. Bonds7

About S-benzyl 3-hydroxy-5-phenylpentanethioate

S-benzyl 3-hydroxy-5-phenylpentanethioate (PubChem CID 101235590) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is S-benzyl 3-hydroxy-5-phenylpentanethioate.

Molecular Properties

Compound NameS-benzyl 3-hydroxy-5-phenylpentanethioate
PubChem CID101235590
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC NameS-benzyl 3-hydroxy-5-phenylpentanethioate
SMILESO=C(CC(O)CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H20O2S/c19-17(12-11-15-7-3-1-4-8-15)13-18(20)21-14-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2
InChIKeyIJQCVHRYOYSGRY-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-benzyl 3-hydroxy-5-phenylpentanethioate 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

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Dihydroyashabushiketol
CID 10265808
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118
5-Hydroxy-1,11-diphenylundecan-3-one
CID 57334563

Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-hydroxy-5-phenylpentanethioate?
The IUPAC name of S-benzyl 3-hydroxy-5-phenylpentanethioate (CID 101235590) is S-benzyl 3-hydroxy-5-phenylpentanethioate.
What is the SMILES notation for S-benzyl 3-hydroxy-5-phenylpentanethioate?
The canonical SMILES for S-benzyl 3-hydroxy-5-phenylpentanethioate is O=C(CC(O)CCc1ccccc1)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-hydroxy-5-phenylpentanethioate?
The InChIKey is IJQCVHRYOYSGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c19-17(12-11-15-7-3-1-4-8-15)13-18(20)21-14-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2.
What are the key properties of S-benzyl 3-hydroxy-5-phenylpentanethioate?
S-benzyl 3-hydroxy-5-phenylpentanethioate has a molecular weight of 300.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-hydroxy-5-phenylpentanethioate is sourced from PubChem (CID 101235590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).