2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane

C13H27NO2S — CID 142239612

IUPAC2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane
SMILESCC.CC(C)C(=O)C(N)CC1CCS(=O)CC1
InChIInChI=1S/C11H21NO2S.C2H6/c1-8(2)11(13)10(12)7-9-3-5-15(14)6-4-9;1-2/h8-10H,3-7,12H2,1-2H3;1-2H3
InChIKeyKTVPUXLBXJQOIO-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.11
Rot. Bonds4

About 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane

2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane (PubChem CID 142239612) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane.

Molecular Properties

Compound Name2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane
PubChem CID142239612
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane
SMILESCC.CC(C)C(=O)C(N)CC1CCS(=O)CC1
InChIInChI=1S/C11H21NO2S.C2H6/c1-8(2)11(13)10(12)7-9-3-5-15(14)6-4-9;1-2/h8-10H,3-7,12H2,1-2H3;1-2H3
InChIKeyKTVPUXLBXJQOIO-UHFFFAOYSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane 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 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane?
The IUPAC name of 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane (CID 142239612) is 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane.
What is the SMILES notation for 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane?
The canonical SMILES for 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane is CC.CC(C)C(=O)C(N)CC1CCS(=O)CC1.
What is the InChIKey of 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane?
The InChIKey is KTVPUXLBXJQOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S.C2H6/c1-8(2)11(13)10(12)7-9-3-5-15(14)6-4-9;1-2/h8-10H,3-7,12H2,1-2H3;1-2H3.
What are the key properties of 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane?
2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane has a molecular weight of 261.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane is sourced from PubChem (CID 142239612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).