S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate

C15H22N2O3S — CID 170822751

IUPACS-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-11(18)21-10-14(19)15(20)12-2-4-13(5-3-12)17-8-6-16-7-9-17/h2-5,14-16,19-20H,6-10H2,1H3
InChIKeyMDQHWEJGDKHAMY-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.77
Rot. Bonds5

About S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate (PubChem CID 170822751) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate
PubChem CID170822751
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameS-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-11(18)21-10-14(19)15(20)12-2-4-13(5-3-12)17-8-6-16-7-9-17/h2-5,14-16,19-20H,6-10H2,1H3
InChIKeyMDQHWEJGDKHAMY-UHFFFAOYSA-N
XLogP0.77
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2,3-dihydroxy-3-(4-piperidin-4-ylphenyl)propyl] ethanethioate
CID 170822759
3,4-dihydroxy-4-(4-piperazin-1-ylphenyl)butanamide
CID 171899991
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate
CID 170480906
2-(4-piperazin-1-ylphenyl)propanamide
CID 178004680
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
2-methoxy-2-(4-piperazin-1-ylphenyl)ethanol
CID 20785430
2-(methylamino)-1-(4-piperazin-1-ylphenyl)ethanol
CID 83971909

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate (CID 170822751) is S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate?
The InChIKey is MDQHWEJGDKHAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(18)21-10-14(19)15(20)12-2-4-13(5-3-12)17-8-6-16-7-9-17/h2-5,14-16,19-20H,6-10H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate has a molecular weight of 310.42 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(4-piperazin-1-ylphenyl)propyl] ethanethioate is sourced from PubChem (CID 170822751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).