1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine

C13H27NO2S — CID 54914609

IUPAC1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-5-7-14-12(13(2,3)4)9-11-6-8-17(15,16)10-11/h11-12,14H,5-10H2,1-4H3
InChIKeyAMYLJLZEYUQMNB-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.23
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine

1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine (PubChem CID 54914609) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine
PubChem CID54914609
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine
SMILESCCCNC(CC1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-5-7-14-12(13(2,3)4)9-11-6-8-17(15,16)10-11/h11-12,14H,5-10H2,1-4H3
InChIKeyAMYLJLZEYUQMNB-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine (CID 54914609) is 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine is CCCNC(CC1CCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine?
The InChIKey is AMYLJLZEYUQMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-7-14-12(13(2,3)4)9-11-6-8-17(15,16)10-11/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine?
1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine has a molecular weight of 261.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3,3-dimethyl-N-propylbutan-2-amine is sourced from PubChem (CID 54914609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).