S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

C10H12ClNO3S — CID 170821398

IUPACS-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cncc(Cl)c1
InChIInChI=1S/C10H12ClNO3S/c1-6(13)16-5-9(14)10(15)7-2-8(11)4-12-3-7/h2-4,9-10,14-15H,5H2,1H3
InChIKeyOBUSUHRHSXAOST-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.41
Rot. Bonds4

About S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821398) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821398
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC NameS-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cncc(Cl)c1
InChIInChI=1S/C10H12ClNO3S/c1-6(13)16-5-9(14)10(15)7-2-8(11)4-12-3-7/h2-4,9-10,14-15H,5H2,1H3
InChIKeyOBUSUHRHSXAOST-UHFFFAOYSA-N
XLogP1.41
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170822386
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821765
S-[2,3-dihydroxy-3-(1,2-oxazol-4-yl)propyl] ethanethioate
CID 170821322
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821398) is S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cncc(Cl)c1.
What is the InChIKey of S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is OBUSUHRHSXAOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-6(13)16-5-9(14)10(15)7-2-8(11)4-12-3-7/h2-4,9-10,14-15H,5H2,1H3.
What are the key properties of S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 261.73 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).