1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate

C11H15NO2S2 — CID 174637871

IUPAC1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS.S=c1cccc[nH]1
InChIInChI=1S/C6H10O2S.C5H5NS/c1-2-6(7)8-4-3-5-9;7-5-3-1-2-4-6-5/h2,9H,1,3-5H2;1-4H,(H,6,7)
InChIKeyJLZCHDASOHPSNU-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.78
Rot. Bonds4

About 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate

1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate (PubChem CID 174637871) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate.

Molecular Properties

Compound Name1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate
PubChem CID174637871
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS.S=c1cccc[nH]1
InChIInChI=1S/C6H10O2S.C5H5NS/c1-2-6(7)8-4-3-5-9;7-5-3-1-2-4-6-5/h2,9H,1,3-5H2;1-4H,(H,6,7)
InChIKeyJLZCHDASOHPSNU-UHFFFAOYSA-N
XLogP2.78
TPSA42.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
butyl prop-2-enoate;1,2-xylene
CID 70409011
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
CID 166946624
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530

Frequently Asked Questions

What is the IUPAC name of 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate?
The IUPAC name of 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate (CID 174637871) is 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate.
What is the SMILES notation for 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate?
The canonical SMILES for 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate is C=CC(=O)OCCCS.S=c1cccc[nH]1.
What is the InChIKey of 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate?
The InChIKey is JLZCHDASOHPSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S.C5H5NS/c1-2-6(7)8-4-3-5-9;7-5-3-1-2-4-6-5/h2,9H,1,3-5H2;1-4H,(H,6,7).
What are the key properties of 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate?
1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate has a molecular weight of 257.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridine-2-thione;3-sulfanylpropyl prop-2-enoate is sourced from PubChem (CID 174637871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).