1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one

C9H18N2OS — CID 107029351

IUPAC1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C9H18N2OS/c1-7(13)9(12)11-5-4-8(6-11)10(2)3/h7-8,13H,4-6H2,1-3H3
InChIKeyGKUSTAOZOBWRBQ-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.47
Rot. Bonds2

About 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one

1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one (PubChem CID 107029351) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
PubChem CID107029351
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C9H18N2OS/c1-7(13)9(12)11-5-4-8(6-11)10(2)3/h7-8,13H,4-6H2,1-3H3
InChIKeyGKUSTAOZOBWRBQ-UHFFFAOYSA-N
XLogP0.47
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.47
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

2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63165078
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
2-(aminomethyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63164816
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049
3-(dimethylamino)pyrrolidine-1-carbonyl chloride
CID 79886816
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
CID 43585925
(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-(propan-2-ylsulfamoylamino)pentan-1-one
CID 126831461
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 55246948
2-amino-1-[3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]propan-1-one
CID 77144319
4-(dimethylamino)-N,N-dimethylpiperidine-1-carboxamide
CID 110470375
(2R)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 79011713
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one?
The IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one (CID 107029351) is 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one is CC(S)C(=O)N1CCC(N(C)C)C1.
What is the InChIKey of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one?
The InChIKey is GKUSTAOZOBWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(13)9(12)11-5-4-8(6-11)10(2)3/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one?
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one is sourced from PubChem (CID 107029351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).