1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine

C13H27NO4S2 — CID 115820861

IUPAC1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H27NO4S2/c1-3-9-14-12(7-6-10-19(2,15)16)13-8-4-5-11-20(13,17)18/h12-14H,3-11H2,1-2H3
InChIKeyUZRBYSVWXYHQSE-UHFFFAOYSA-N
MW325.50 g/mol
LogP1.15
Rot. Bonds8

About 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 115820861) has the molecular formula C13H27NO4S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID115820861
Molecular FormulaC13H27NO4S2
Molecular Weight325.50 g/mol
Exact Mass325.14
IUPAC Name1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H27NO4S2/c1-3-9-14-12(7-6-10-19(2,15)16)13-8-4-5-11-20(13,17)18/h12-14H,3-11H2,1-2H3
InChIKeyUZRBYSVWXYHQSE-UHFFFAOYSA-N
XLogP1.15
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine 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

1-cyclooctyl-4-methylsulfonyl-N-propylbutan-1-amine
CID 80610576
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491
1-(6-bicyclo[3.1.0]hexanyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820353
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
4-methylsulfonyl-1-(oxan-3-yl)-N-propylbutan-1-amine
CID 65333768
1-(1,1-dioxothian-2-yl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 115857152
1-(3-methylcyclopentyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 65415614
1-(2,2-dimethylcyclopentyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107188047
1-(3-ethylcyclohexyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 65415766
1-(1,1-dioxothian-2-yl)-N-methyldecan-1-amine
CID 115831653
1-cyclooctyl-4-ethylsulfonyl-N-propylbutan-1-amine
CID 80611662

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 115820861) is 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is UZRBYSVWXYHQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S2/c1-3-9-14-12(7-6-10-19(2,15)16)13-8-4-5-11-20(13,17)18/h12-14H,3-11H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 325.50 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 115820861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).