[(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone

C14H18O2S — CID 71428515

IUPAC[(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone
SMILESCCC[C@@H]1C[C@@H](O)[C@@H](C(=O)c2ccccc2)S1
InChIInChI=1S/C14H18O2S/c1-2-6-11-9-12(15)14(17-11)13(16)10-7-4-3-5-8-10/h3-5,7-8,11-12,14-15H,2,6,9H2,1H3/t11-,12-,14+/m1/s1
InChIKeyYFOKHNLQFWOFPC-BZPMIXESSA-N
MW250.36 g/mol
LogP2.90
Rot. Bonds4

About [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone

[(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone (PubChem CID 71428515) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone
PubChem CID71428515
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name[(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone
SMILESCCC[C@@H]1C[C@@H](O)[C@@H](C(=O)c2ccccc2)S1
InChIInChI=1S/C14H18O2S/c1-2-6-11-9-12(15)14(17-11)13(16)10-7-4-3-5-8-10/h3-5,7-8,11-12,14-15H,2,6,9H2,1H3/t11-,12-,14+/m1/s1
InChIKeyYFOKHNLQFWOFPC-BZPMIXESSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone (CID 71428515) is [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone is CCC[C@@H]1C[C@@H](O)[C@@H](C(=O)c2ccccc2)S1.
What is the InChIKey of [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone?
The InChIKey is YFOKHNLQFWOFPC-BZPMIXESSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-6-11-9-12(15)14(17-11)13(16)10-7-4-3-5-8-10/h3-5,7-8,11-12,14-15H,2,6,9H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone?
[(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone has a molecular weight of 250.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone is sourced from PubChem (CID 71428515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).