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

C10H12ClNO3S — CID 170821404

IUPACS-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ncccc1Cl
InChIInChI=1S/C10H12ClNO3S/c1-6(13)16-5-8(14)10(15)9-7(11)3-2-4-12-9/h2-4,8,10,14-15H,5H2,1H3
InChIKeyHXNYUDFHWILSQA-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.41
Rot. Bonds4

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

S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821404) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821404
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC NameS-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ncccc1Cl
InChIInChI=1S/C10H12ClNO3S/c1-6(13)16-5-8(14)10(15)9-7(11)3-2-4-12-9/h2-4,8,10,14-15H,5H2,1H3
InChIKeyHXNYUDFHWILSQA-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-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821588
3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823452
3-amino-1-(3-chloro-2-pyridinyl)propane-1,2-diol
CID 170827536
1-(3-chloro-2-pyridinyl)-3-(methylamino)propane-1,2-diol
CID 171857436
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
4-(3-chloro-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900436
3-(3-chloro-2-pyridinyl)butan-2-one
CID 63196359
S-[2,3-dihydroxy-3-(4-methyl-2-pyridinyl)propyl] ethanethioate
CID 170821423
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
2-(3-chloro-2-pyridinyl)-2-fluoroacetic acid
CID 175281524
N-[1-(3-chloro-2-pyridinyl)ethyl]acetamide
CID 177366200

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821404) is S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ncccc1Cl.
What is the InChIKey of S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is HXNYUDFHWILSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-6(13)16-5-8(14)10(15)9-7(11)3-2-4-12-9/h2-4,8,10,14-15H,5H2,1H3.
What are the key properties of S-[3-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-chloro-2-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-(3-chloro-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).