2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

C12H22N2O3S — CID 63923726

IUPAC2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NC1CCCS(=O)(=O)C1)C(=O)N1CCCC1
InChIInChI=1S/C12H22N2O3S/c1-10(12(15)14-6-2-3-7-14)13-11-5-4-8-18(16,17)9-11/h10-11,13H,2-9H2,1H3
InChIKeyRAHGWELZMKNSMI-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.16
Rot. Bonds3

About 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 63923726) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID63923726
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NC1CCCS(=O)(=O)C1)C(=O)N1CCCC1
InChIInChI=1S/C12H22N2O3S/c1-10(12(15)14-6-2-3-7-14)13-11-5-4-8-18(16,17)9-11/h10-11,13H,2-9H2,1H3
InChIKeyRAHGWELZMKNSMI-UHFFFAOYSA-N
XLogP0.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopentylamino)-1-piperidin-1-ylpropan-1-one
CID 43083612
2-(cycloheptylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43236389
1-(azepan-1-yl)-2-(cyclopentylamino)propan-1-one
CID 43087090
N-cyclopropyl-2-[(1,1-dioxothian-3-yl)amino]propanamide
CID 63921950
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
2-[(1,1-dioxothian-3-yl)amino]-N-(methylcarbamoyl)propanamide
CID 63923344
1-piperidin-1-yl-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-one
CID 62707870
2-[(1,1-dioxothian-3-yl)amino]-N-prop-2-enylpropanamide
CID 63923148
N-(1,1-dioxothian-3-yl)-2-(methylamino)propanamide
CID 63924115
1-pyrrolidin-1-yl-2-(pyrrolidin-3-ylamino)propan-1-one
CID 115880387
2-[(1,1-dioxothian-3-yl)amino]-N-phenylpropanamide
CID 63924534

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 63923726) is 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is CC(NC1CCCS(=O)(=O)C1)C(=O)N1CCCC1.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RAHGWELZMKNSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-10(12(15)14-6-2-3-7-14)13-11-5-4-8-18(16,17)9-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 274.39 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 63923726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).