4-pyridin-4-ylbutanethioic S-acid

C9H11NOS — CID 87873315

IUPAC4-pyridin-4-ylbutanethioic S-acid
SMILESO=C(S)CCCc1ccncc1
InChIInChI=1S/C9H11NOS/c11-9(12)3-1-2-8-4-6-10-7-5-8/h4-7H,1-3H2,(H,11,12)
InChIKeyLMPJROTZWKMISV-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.86
Rot. Bonds4

About 4-pyridin-4-ylbutanethioic S-acid

4-pyridin-4-ylbutanethioic S-acid (PubChem CID 87873315) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-pyridin-4-ylbutanethioic S-acid.

Molecular Properties

Compound Name4-pyridin-4-ylbutanethioic S-acid
PubChem CID87873315
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4-pyridin-4-ylbutanethioic S-acid
SMILESO=C(S)CCCc1ccncc1
InChIInChI=1S/C9H11NOS/c11-9(12)3-1-2-8-4-6-10-7-5-8/h4-7H,1-3H2,(H,11,12)
InChIKeyLMPJROTZWKMISV-UHFFFAOYSA-N
XLogP1.86
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-1-pyridin-4-ylhexan-3-one
CID 105093114
6-pyridin-4-ylhexanoic acid
CID 12904562
4-(2-pyridin-4-ylethyl)pyridine;4-(3-pyridin-4-ylpropyl)pyridine
CID 161134187
propan-2-yl 4-pyridin-4-ylbutanoate
CID 159454853
3-pyridin-4-ylpropanoyl iodide
CID 171810746
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
6-(4-methylphenyl)hexanethioic S-acid
CID 177221439
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
tert-butyl N-(2-oxo-5-pyridin-4-ylpentyl)carbamate
CID 91063103
N,N-diethyl-3-pyridin-4-ylpropanamide
CID 78878654
3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylbutanethioic S-acid?
The IUPAC name of 4-pyridin-4-ylbutanethioic S-acid (CID 87873315) is 4-pyridin-4-ylbutanethioic S-acid.
What is the SMILES notation for 4-pyridin-4-ylbutanethioic S-acid?
The canonical SMILES for 4-pyridin-4-ylbutanethioic S-acid is O=C(S)CCCc1ccncc1.
What is the InChIKey of 4-pyridin-4-ylbutanethioic S-acid?
The InChIKey is LMPJROTZWKMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-9(12)3-1-2-8-4-6-10-7-5-8/h4-7H,1-3H2,(H,11,12).
What are the key properties of 4-pyridin-4-ylbutanethioic S-acid?
4-pyridin-4-ylbutanethioic S-acid has a molecular weight of 181.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylbutanethioic S-acid is sourced from PubChem (CID 87873315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).