3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone

C12H13NOS — CID 107036222

IUPAC3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CC=CCC1
InChIInChI=1S/C12H13NOS/c14-12(13-8-4-1-5-9-13)10-6-2-3-7-11(10)15/h1-4,6-7,15H,5,8-9H2
InChIKeyUTQCWKAIPRAPHQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.38
Rot. Bonds1

About 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone

3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone (PubChem CID 107036222) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone.

Molecular Properties

Compound Name3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone
PubChem CID107036222
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone
SMILESO=C(c1ccccc1S)N1CC=CCC1
InChIInChI=1S/C12H13NOS/c14-12(13-8-4-1-5-9-13)10-6-2-3-7-11(10)15/h1-4,6-7,15H,5,8-9H2
InChIKeyUTQCWKAIPRAPHQ-UHFFFAOYSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydro-2H-pyridin-1-yl-(2-iodophenyl)methanone
CID 10881534
2-(3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
CID 114412238
3,6-dihydro-2H-pyridin-1-yl-[2-(ethylamino)phenyl]methanone
CID 114411450
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413
cinnolin-4-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 141178404
N,N-dimethyl-4-(2-sulfanylbenzoyl)piperazine-1-carboxamide
CID 108569403
(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108534125
(2-chloro-5-hydroxyphenyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106502209
3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115970002
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
CID 107032362
2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 108536569

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone?
The IUPAC name of 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone (CID 107036222) is 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone.
What is the SMILES notation for 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone?
The canonical SMILES for 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone is O=C(c1ccccc1S)N1CC=CCC1.
What is the InChIKey of 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone?
The InChIKey is UTQCWKAIPRAPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c14-12(13-8-4-1-5-9-13)10-6-2-3-7-11(10)15/h1-4,6-7,15H,5,8-9H2.
What are the key properties of 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone?
3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone has a molecular weight of 219.31 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-pyridin-1-yl-(2-sulfanylphenyl)methanone is sourced from PubChem (CID 107036222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).