S-pyridin-3-yl propanethioate

C8H9NOS — CID 56621142

IUPACS-pyridin-3-yl propanethioate
SMILESCCC(=O)Sc1cccnc1
InChIInChI=1S/C8H9NOS/c1-2-8(10)11-7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChIKeyNLRJLLMSCYIMKA-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.11
Rot. Bonds2

About S-pyridin-3-yl propanethioate

S-pyridin-3-yl propanethioate (PubChem CID 56621142) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is S-pyridin-3-yl propanethioate.

Molecular Properties

Compound NameS-pyridin-3-yl propanethioate
PubChem CID56621142
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC NameS-pyridin-3-yl propanethioate
SMILESCCC(=O)Sc1cccnc1
InChIInChI=1S/C8H9NOS/c1-2-8(10)11-7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChIKeyNLRJLLMSCYIMKA-UHFFFAOYSA-N
XLogP2.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-pyridin-3-yl (NE)-N-[1-(dimethylamino)ethylidene]carbamothioate
CID 19871285
acetic acid;3-(2-methylpropylsulfanyl)pyridine
CID 174761350
pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride
CID 158425957
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
4-pyridin-3-ylsulfanylbenzoic acid
CID 67179275
1-pyridin-3-ylpentan-1-one
CID 12648543
iodoethane;pyridine-3-carboxylic acid
CID 158495952
[phosphono(pyridin-3-ylsulfanyl)methyl]phosphonic acid
CID 15170606
1-pyridin-3-ylundecan-1-one
CID 19756112
N-(pyridin-3-ylmethyl)propanehydrazide
CID 70312825
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
1,1-bis(methylsulfanyl)-N-pyridin-3-ylsulfanylmethanimine
CID 169235462

Frequently Asked Questions

What is the IUPAC name of S-pyridin-3-yl propanethioate?
The IUPAC name of S-pyridin-3-yl propanethioate (CID 56621142) is S-pyridin-3-yl propanethioate.
What is the SMILES notation for S-pyridin-3-yl propanethioate?
The canonical SMILES for S-pyridin-3-yl propanethioate is CCC(=O)Sc1cccnc1.
What is the InChIKey of S-pyridin-3-yl propanethioate?
The InChIKey is NLRJLLMSCYIMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-2-8(10)11-7-4-3-5-9-6-7/h3-6H,2H2,1H3.
What are the key properties of S-pyridin-3-yl propanethioate?
S-pyridin-3-yl propanethioate has a molecular weight of 167.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-3-yl propanethioate is sourced from PubChem (CID 56621142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).