S-pyridin-2-yl pent-4-ynethioate

C10H9NOS — CID 58762612

IUPACS-pyridin-2-yl pent-4-ynethioate
SMILESC#CCCC(=O)Sc1ccccn1
InChIInChI=1S/C10H9NOS/c1-2-3-7-10(12)13-9-6-4-5-8-11-9/h1,4-6,8H,3,7H2
InChIKeyAUTDUHVAIYLANZ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.11
Rot. Bonds3

About S-pyridin-2-yl pent-4-ynethioate

S-pyridin-2-yl pent-4-ynethioate (PubChem CID 58762612) has the molecular formula C10H9NOS and a molecular weight of 191.26 g/mol. Its IUPAC name is S-pyridin-2-yl pent-4-ynethioate.

Molecular Properties

Compound NameS-pyridin-2-yl pent-4-ynethioate
PubChem CID58762612
Molecular FormulaC10H9NOS
Molecular Weight191.26 g/mol
Exact Mass191.04
IUPAC NameS-pyridin-2-yl pent-4-ynethioate
SMILESC#CCCC(=O)Sc1ccccn1
InChIInChI=1S/C10H9NOS/c1-2-3-7-10(12)13-9-6-4-5-8-11-9/h1,4-6,8H,3,7H2
InChIKeyAUTDUHVAIYLANZ-UHFFFAOYSA-N
XLogP2.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-pyridin-2-yl octanethioate
CID 13265438
S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate
CID 59992616
S-pyridin-2-yl pyridine-2-carbothioate
CID 121216656
S-pyridin-2-yl 2-[tert-butyl(dimethyl)silyl]oxyethanethioate
CID 101434122
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-pyridin-2-yl cyclohexanecarbothioate
CID 12531414
1-(3-amino-2-pyridinyl)pent-4-yn-1-one
CID 116613875
[amino(pyridin-2-ylsulfanyl)methylidene]azanium chloride
CID 15311715
S-pyridin-2-yl 2-chloropyridine-3-carbothioate
CID 71422259
2-hydroxysulfanylpyridine
CID 12046445
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
S-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl pent-4-ynethioate?
The IUPAC name of S-pyridin-2-yl pent-4-ynethioate (CID 58762612) is S-pyridin-2-yl pent-4-ynethioate.
What is the SMILES notation for S-pyridin-2-yl pent-4-ynethioate?
The canonical SMILES for S-pyridin-2-yl pent-4-ynethioate is C#CCCC(=O)Sc1ccccn1.
What is the InChIKey of S-pyridin-2-yl pent-4-ynethioate?
The InChIKey is AUTDUHVAIYLANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-2-3-7-10(12)13-9-6-4-5-8-11-9/h1,4-6,8H,3,7H2.
What are the key properties of S-pyridin-2-yl pent-4-ynethioate?
S-pyridin-2-yl pent-4-ynethioate has a molecular weight of 191.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-2-yl pent-4-ynethioate is sourced from PubChem (CID 58762612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).