1,1-dioxo-3-propan-2-yloxythian-4-one

C8H14O4S — CID 131480090

IUPAC1,1-dioxo-3-propan-2-yloxythian-4-one
SMILESCC(C)OC1CS(=O)(=O)CCC1=O
InChIInChI=1S/C8H14O4S/c1-6(2)12-8-5-13(10,11)4-3-7(8)9/h6,8H,3-5H2,1-2H3
InChIKeyQCWCZUBOESGGOA-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.17
Rot. Bonds2

About 1,1-dioxo-3-propan-2-yloxythian-4-one

1,1-dioxo-3-propan-2-yloxythian-4-one (PubChem CID 131480090) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 1,1-dioxo-3-propan-2-yloxythian-4-one.

Molecular Properties

Compound Name1,1-dioxo-3-propan-2-yloxythian-4-one
PubChem CID131480090
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name1,1-dioxo-3-propan-2-yloxythian-4-one
SMILESCC(C)OC1CS(=O)(=O)CCC1=O
InChIInChI=1S/C8H14O4S/c1-6(2)12-8-5-13(10,11)4-3-7(8)9/h6,8H,3-5H2,1-2H3
InChIKeyQCWCZUBOESGGOA-UHFFFAOYSA-N
XLogP0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yloxypiperidin-2-one
CID 45090949
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
2-but-3-en-2-yloxycyclopentan-1-one
CID 22572288
(1S,5S)-6-propan-2-yloxybicyclo[3.2.0]heptan-2-one
CID 130754327
3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide
CID 116502788
4-propan-2-ylcyclohexan-1-one;4-propan-2-yloxycyclohexan-1-one
CID 70182702
1-(1,1-dioxothian-3-yl)ethanamine
CID 66436765
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
1-(1,1-dioxothian-3-yl)-N,2-dimethylpropan-1-amine
CID 79299591
3-(1,1-dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686
1-(cyclopenten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64904121

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-propan-2-yloxythian-4-one?
The IUPAC name of 1,1-dioxo-3-propan-2-yloxythian-4-one (CID 131480090) is 1,1-dioxo-3-propan-2-yloxythian-4-one.
What is the SMILES notation for 1,1-dioxo-3-propan-2-yloxythian-4-one?
The canonical SMILES for 1,1-dioxo-3-propan-2-yloxythian-4-one is CC(C)OC1CS(=O)(=O)CCC1=O.
What is the InChIKey of 1,1-dioxo-3-propan-2-yloxythian-4-one?
The InChIKey is QCWCZUBOESGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-6(2)12-8-5-13(10,11)4-3-7(8)9/h6,8H,3-5H2,1-2H3.
What are the key properties of 1,1-dioxo-3-propan-2-yloxythian-4-one?
1,1-dioxo-3-propan-2-yloxythian-4-one has a molecular weight of 206.26 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-propan-2-yloxythian-4-one is sourced from PubChem (CID 131480090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).