(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone

C12H16N2OS — CID 107027847

IUPAC(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCC(N)C1
InChIInChI=1S/C12H16N2OS/c1-8-2-3-10(16)6-11(8)12(15)14-5-4-9(13)7-14/h2-3,6,9,16H,4-5,7,13H2,1H3
InChIKeyCMCHVWFZTOIJTD-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.46
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone

(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone (PubChem CID 107027847) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
PubChem CID107027847
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCC(N)C1
InChIInChI=1S/C12H16N2OS/c1-8-2-3-10(16)6-11(8)12(15)14-5-4-9(13)7-14/h2-3,6,9,16H,4-5,7,13H2,1H3
InChIKeyCMCHVWFZTOIJTD-UHFFFAOYSA-N
XLogP1.46
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031826
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102978340
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
2-(2-methyl-5-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033749
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
(2-methyl-5-sulfanylphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 107036373
(3-aminopiperidin-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119379154
[(3R)-3-aminopyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone
CID 128922242
(3-aminopyrrolidin-1-yl)-(2-bromo-5-methylthiophen-3-yl)methanone
CID 119482982
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029
[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone (CID 107027847) is (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone is Cc1ccc(S)cc1C(=O)N1CCC(N)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
The InChIKey is CMCHVWFZTOIJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-2-3-10(16)6-11(8)12(15)14-5-4-9(13)7-14/h2-3,6,9,16H,4-5,7,13H2,1H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone?
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone has a molecular weight of 236.34 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107027847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).