butan-2-one;thiolane 1,1-dioxide

C8H16O3S — CID 20501869

IUPACbutan-2-one;thiolane 1,1-dioxide
SMILESCCC(C)=O.O=S1(=O)CCCC1
InChIInChI=1S/C4H8O2S.C4H8O/c5-7(6)3-1-2-4-7;1-3-4(2)5/h1-4H2;3H2,1-2H3
InChIKeyJDPHYCGKZGSENA-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.18
Rot. Bonds1

About butan-2-one;thiolane 1,1-dioxide

butan-2-one;thiolane 1,1-dioxide (PubChem CID 20501869) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is butan-2-one;thiolane 1,1-dioxide.

Molecular Properties

Compound Namebutan-2-one;thiolane 1,1-dioxide
PubChem CID20501869
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namebutan-2-one;thiolane 1,1-dioxide
SMILESCCC(C)=O.O=S1(=O)CCCC1
InChIInChI=1S/C4H8O2S.C4H8O/c5-7(6)3-1-2-4-7;1-3-4(2)5/h1-4H2;3H2,1-2H3
InChIKeyJDPHYCGKZGSENA-UHFFFAOYSA-N
XLogP1.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;thiolane 1,1-dioxide?
The IUPAC name of butan-2-one;thiolane 1,1-dioxide (CID 20501869) is butan-2-one;thiolane 1,1-dioxide.
What is the SMILES notation for butan-2-one;thiolane 1,1-dioxide?
The canonical SMILES for butan-2-one;thiolane 1,1-dioxide is CCC(C)=O.O=S1(=O)CCCC1.
What is the InChIKey of butan-2-one;thiolane 1,1-dioxide?
The InChIKey is JDPHYCGKZGSENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S.C4H8O/c5-7(6)3-1-2-4-7;1-3-4(2)5/h1-4H2;3H2,1-2H3.
What are the key properties of butan-2-one;thiolane 1,1-dioxide?
butan-2-one;thiolane 1,1-dioxide has a molecular weight of 192.28 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;thiolane 1,1-dioxide is sourced from PubChem (CID 20501869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).