butan-2-yl propanoate;sulfur dioxide

C7H14O4S — CID 159892772

IUPACbutan-2-yl propanoate;sulfur dioxide
SMILESCCC(=O)OC(C)CC.O=S=O
InChIInChI=1S/C7H14O2.O2S/c1-4-6(3)9-7(8)5-2;1-3-2/h6H,4-5H2,1-3H3;
InChIKeyNUYRNHUUNCFCJH-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.07
Rot. Bonds3

About butan-2-yl propanoate;sulfur dioxide

butan-2-yl propanoate;sulfur dioxide (PubChem CID 159892772) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is butan-2-yl propanoate;sulfur dioxide.

Molecular Properties

Compound Namebutan-2-yl propanoate;sulfur dioxide
PubChem CID159892772
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namebutan-2-yl propanoate;sulfur dioxide
SMILESCCC(=O)OC(C)CC.O=S=O
InChIInChI=1S/C7H14O2.O2S/c1-4-6(3)9-7(8)5-2;1-3-2/h6H,4-5H2,1-3H3;
InChIKeyNUYRNHUUNCFCJH-UHFFFAOYSA-N
XLogP1.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze butan-2-yl propanoate;sulfur dioxide 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 butan-2-yl propanoate;sulfur dioxide?
The IUPAC name of butan-2-yl propanoate;sulfur dioxide (CID 159892772) is butan-2-yl propanoate;sulfur dioxide.
What is the SMILES notation for butan-2-yl propanoate;sulfur dioxide?
The canonical SMILES for butan-2-yl propanoate;sulfur dioxide is CCC(=O)OC(C)CC.O=S=O.
What is the InChIKey of butan-2-yl propanoate;sulfur dioxide?
The InChIKey is NUYRNHUUNCFCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.O2S/c1-4-6(3)9-7(8)5-2;1-3-2/h6H,4-5H2,1-3H3;.
What are the key properties of butan-2-yl propanoate;sulfur dioxide?
butan-2-yl propanoate;sulfur dioxide has a molecular weight of 194.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl propanoate;sulfur dioxide is sourced from PubChem (CID 159892772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).