1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one

C13H17NOS — CID 175347189

IUPAC1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one
SMILESO=C(CC(S)N1CCCC1)c1ccccc1
InChIInChI=1S/C13H17NOS/c15-12(11-6-2-1-3-7-11)10-13(16)14-8-4-5-9-14/h1-3,6-7,13,16H,4-5,8-10H2
InChIKeyGXSCFBZXSYQONI-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.61
Rot. Bonds4

About 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one

1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one (PubChem CID 175347189) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one
PubChem CID175347189
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one
SMILESO=C(CC(S)N1CCCC1)c1ccccc1
InChIInChI=1S/C13H17NOS/c15-12(11-6-2-1-3-7-11)10-13(16)14-8-4-5-9-14/h1-3,6-7,13,16H,4-5,8-10H2
InChIKeyGXSCFBZXSYQONI-UHFFFAOYSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-1-yl]-1,3-diphenylpropan-1-one
CID 51617866
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3-[4-(dimethylamino)phenyl]-1-phenyl-3-piperidin-1-ylpropan-1-one
CID 71324369
1-(4-oxo-4-phenylbutan-2-yl)piperidine-4-carboxylic acid
CID 82065309
4-oxo-4-phenyl-2-piperazin-1-ylbutanoic acid
CID 71676843
4-bromo-3-hydroxy-1-phenylbutan-1-one
CID 13032297
(2R,7R)-1,8-diphenyl-2,7-di(piperidin-1-yl)octane-1,8-dione
CID 31275145
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
CID 21152996
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 86310958

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
The IUPAC name of 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one (CID 175347189) is 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
The canonical SMILES for 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one is O=C(CC(S)N1CCCC1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
The InChIKey is GXSCFBZXSYQONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-12(11-6-2-1-3-7-11)10-13(16)14-8-4-5-9-14/h1-3,6-7,13,16H,4-5,8-10H2.
What are the key properties of 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one has a molecular weight of 235.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyrrolidin-1-yl-3-sulfanylpropan-1-one is sourced from PubChem (CID 175347189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).