S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate

C16H23NO3S — CID 170822759

IUPACS-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C16H23NO3S/c1-11(18)21-10-15(19)16(20)14-4-2-12(3-5-14)13-6-8-17-9-7-13/h2-5,13,15-17,19-20H,6-10H2,1H3
InChIKeyDWWLVADHTSHCPK-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.83
Rot. Bonds5

About S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate (PubChem CID 170822759) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate
PubChem CID170822759
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameS-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C16H23NO3S/c1-11(18)21-10-15(19)16(20)14-4-2-12(3-5-14)13-6-8-17-9-7-13/h2-5,13,15-17,19-20H,6-10H2,1H3
InChIKeyDWWLVADHTSHCPK-UHFFFAOYSA-N
XLogP1.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate (CID 170822759) is S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(C2CCNCC2)cc1.
What is the InChIKey of S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate?
The InChIKey is DWWLVADHTSHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(18)21-10-15(19)16(20)14-4-2-12(3-5-14)13-6-8-17-9-7-13/h2-5,13,15-17,19-20H,6-10H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate has a molecular weight of 309.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate is sourced from PubChem (CID 170822759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).