2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one

C13H18N2O2S — CID 81180737

IUPAC2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O2S/c1-10(13(16)15-7-2-3-8-15)18(17)12-6-4-5-11(14)9-12/h4-6,9-10H,2-3,7-8,14H2,1H3
InChIKeyYECIWSJMTJWVHJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.39
Rot. Bonds3

About 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one

2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 81180737) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID81180737
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)S(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O2S/c1-10(13(16)15-7-2-3-8-15)18(17)12-6-4-5-11(14)9-12/h4-6,9-10H,2-3,7-8,14H2,1H3
InChIKeyYECIWSJMTJWVHJ-UHFFFAOYSA-N
XLogP1.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 61368489
2-(4-amino-2-methylphenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81191900
2-(5-amino-2-methylphenyl)sulfinyl-1-piperidin-1-ylpropan-1-one
CID 81190094
2-(2-amino-3-methylphenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81187192
2-(3-aminophenyl)sulfinyl-N-methylpropanamide
CID 81181250
2-(2-amino-5-chlorophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one
CID 81180589
N-(3-aminophenyl)-N-methylazepane-1-carboxamide
CID 79152179
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(2-oxo-2-piperidin-1-ylethyl) 2-(3-aminophenyl)propanoate
CID 106592536
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
4-(3-aminophenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43461737
3-(3-aminophenyl)sulfinylsulfinylaniline
CID 102249291

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one (CID 81180737) is 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)S(=O)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is YECIWSJMTJWVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(13(16)15-7-2-3-8-15)18(17)12-6-4-5-11(14)9-12/h4-6,9-10H,2-3,7-8,14H2,1H3.
What are the key properties of 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one?
2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 266.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfinyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 81180737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).