phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone

C16H16N2OS — CID 102542015

IUPACphenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCC1c1ccc(=S)[nH]c1
InChIInChI=1S/C16H16N2OS/c19-16(12-5-2-1-3-6-12)18-10-4-7-14(18)13-8-9-15(20)17-11-13/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,17,20)
InChIKeyJRLBWKNSACJYBD-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.72
Rot. Bonds2

About phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone

phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 102542015) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID102542015
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Namephenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCCC1c1ccc(=S)[nH]c1
InChIInChI=1S/C16H16N2OS/c19-16(12-5-2-1-3-6-12)18-10-4-7-14(18)13-8-9-15(20)17-11-13/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,17,20)
InChIKeyJRLBWKNSACJYBD-UHFFFAOYSA-N
XLogP3.72
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
phenyl-[(2R)-2-quinolin-3-ylpyrrolidin-1-yl]methanone
CID 124500188
[2-(furan-3-yl)piperidin-1-yl]-phenylmethanone
CID 102544350
5-[1-(pyridine-3-carbonyl)piperidin-2-yl]-1H-pyridin-2-one
CID 166311536
[2-[6-(dimethylamino)-3-pyridinyl]pyrrolidin-1-yl]-phenylmethanone
CID 102539784
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
[(2R)-2-phenylpyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 41265479
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
phenyl-[(2R)-2-quinolin-6-ylpiperidin-1-yl]methanone
CID 124501089
(5-iodothiophen-3-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 78949928

Frequently Asked Questions

What is the IUPAC name of phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone (CID 102542015) is phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CCCC1c1ccc(=S)[nH]c1.
What is the InChIKey of phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JRLBWKNSACJYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c19-16(12-5-2-1-3-6-12)18-10-4-7-14(18)13-8-9-15(20)17-11-13/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,17,20).
What are the key properties of phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone?
phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 284.38 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-(6-sulfanylidene-1H-pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 102542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).