pyridin-4-ylmethoxymethanethioic S-acid

C7H7NO2S — CID 145333664

IUPACpyridin-4-ylmethoxymethanethioic S-acid
SMILESO=C(S)OCc1ccncc1
InChIInChI=1S/C7H7NO2S/c9-7(11)10-5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,11)
InChIKeyPASBCRJEANJIEC-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.65
Rot. Bonds2

About pyridin-4-ylmethoxymethanethioic S-acid

pyridin-4-ylmethoxymethanethioic S-acid (PubChem CID 145333664) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is pyridin-4-ylmethoxymethanethioic S-acid.

Molecular Properties

Compound Namepyridin-4-ylmethoxymethanethioic S-acid
PubChem CID145333664
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Namepyridin-4-ylmethoxymethanethioic S-acid
SMILESO=C(S)OCc1ccncc1
InChIInChI=1S/C7H7NO2S/c9-7(11)10-5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,11)
InChIKeyPASBCRJEANJIEC-UHFFFAOYSA-N
XLogP1.65
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-4-ylmethyl N-(diaminomethylidene)carbamate
CID 175822954
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 135011769
pyridin-4-ylmethyl 2-(4-aminophenyl)acetate
CID 61321694
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate
CID 23469081
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
pyridin-4-ylmethyl N-(4-fluorophenyl)carbamate
CID 21001
methyl 2-(pyridin-4-ylmethoxy)propanoate
CID 83213951

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethoxymethanethioic S-acid?
The IUPAC name of pyridin-4-ylmethoxymethanethioic S-acid (CID 145333664) is pyridin-4-ylmethoxymethanethioic S-acid.
What is the SMILES notation for pyridin-4-ylmethoxymethanethioic S-acid?
The canonical SMILES for pyridin-4-ylmethoxymethanethioic S-acid is O=C(S)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethoxymethanethioic S-acid?
The InChIKey is PASBCRJEANJIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c9-7(11)10-5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,11).
What are the key properties of pyridin-4-ylmethoxymethanethioic S-acid?
pyridin-4-ylmethoxymethanethioic S-acid has a molecular weight of 169.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethoxymethanethioic S-acid is sourced from PubChem (CID 145333664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).