4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one

C11H13NO2S — CID 130559562

IUPAC4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one
SMILESCOc1ccncc1CC1CSCC1=O
InChIInChI=1S/C11H13NO2S/c1-14-11-2-3-12-5-8(11)4-9-6-15-7-10(9)13/h2-3,5,9H,4,6-7H2,1H3
InChIKeyRRXGUZLEZZIBHK-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.56
Rot. Bonds3

About 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one

4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one (PubChem CID 130559562) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one
PubChem CID130559562
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one
SMILESCOc1ccncc1CC1CSCC1=O
InChIInChI=1S/C11H13NO2S/c1-14-11-2-3-12-5-8(11)4-9-6-15-7-10(9)13/h2-3,5,9H,4,6-7H2,1H3
InChIKeyRRXGUZLEZZIBHK-UHFFFAOYSA-N
XLogP1.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methoxyphenyl)methyl]thiolan-3-one
CID 83196911
3-(iodomethyl)-4-methoxypyridine
CID 130559780
4-methoxy-3-(pyrrolidin-1-ylmethyl)pyridine
CID 130559478
4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
CID 83196907
ethane;4-methoxy-3-propylpyridine
CID 176962232
3-(cyclopropylmethoxy)-4-methoxypyridine
CID 150318193
4-[[4-(trifluoromethyl)phenyl]methyl]thiolan-3-one
CID 83197007
1-cyclopropyl-2-[(4-methoxy-3-pyridinyl)methyl]guanidine
CID 122082803
3-(cyclopropylmethyl)-4-methylpyridine
CID 166091588
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
1-[2-(5-chloro-2-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxy-3-pyridinyl)ethanone
CID 166284859
3-(cyclopropylmethyl)-4-methylpyridine;ethane
CID 166091587

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one (CID 130559562) is 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one is COc1ccncc1CC1CSCC1=O.
What is the InChIKey of 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one?
The InChIKey is RRXGUZLEZZIBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-14-11-2-3-12-5-8(11)4-9-6-15-7-10(9)13/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one?
4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one has a molecular weight of 223.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one is sourced from PubChem (CID 130559562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).