[1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate

C14H26O5S2 — CID 139912203

IUPAC[1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS1(CC(=O)C(C)C)CCC(=O)CC1
InChIInChI=1S/C14H26O5S2/c1-4-5-8-21(17,18)19-20(11-14(16)12(2)3)9-6-13(15)7-10-20/h12H,4-11H2,1-3H3
InChIKeyJYBNBCXYPBKGSX-UHFFFAOYSA-N
MW338.49 g/mol
LogP2.44
Rot. Bonds8

About [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate

[1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate (PubChem CID 139912203) has the molecular formula C14H26O5S2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate.

Molecular Properties

Compound Name[1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate
PubChem CID139912203
Molecular FormulaC14H26O5S2
Molecular Weight338.49 g/mol
Exact Mass338.12
IUPAC Name[1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS1(CC(=O)C(C)C)CCC(=O)CC1
InChIInChI=1S/C14H26O5S2/c1-4-5-8-21(17,18)19-20(11-14(16)12(2)3)9-6-13(15)7-10-20/h12H,4-11H2,1-3H3
InChIKeyJYBNBCXYPBKGSX-UHFFFAOYSA-N
XLogP2.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate 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-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate?
The IUPAC name of [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate (CID 139912203) is [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate.
What is the SMILES notation for [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate?
The canonical SMILES for [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate is CCCCS(=O)(=O)OS1(CC(=O)C(C)C)CCC(=O)CC1.
What is the InChIKey of [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate?
The InChIKey is JYBNBCXYPBKGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5S2/c1-4-5-8-21(17,18)19-20(11-14(16)12(2)3)9-6-13(15)7-10-20/h12H,4-11H2,1-3H3.
What are the key properties of [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate?
[1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate has a molecular weight of 338.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate is sourced from PubChem (CID 139912203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).