3-propan-2-ylsulfanyloxan-2-one

C8H14O2S — CID 59881961

IUPAC3-propan-2-ylsulfanyloxan-2-one
SMILESCC(C)SC1CCCOC1=O
InChIInChI=1S/C8H14O2S/c1-6(2)11-7-4-3-5-10-8(7)9/h6-7H,3-5H2,1-2H3
InChIKeyWVHQEJFPRCJSFJ-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.83
Rot. Bonds2

About 3-propan-2-ylsulfanyloxan-2-one

3-propan-2-ylsulfanyloxan-2-one (PubChem CID 59881961) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyloxan-2-one.

Molecular Properties

Compound Name3-propan-2-ylsulfanyloxan-2-one
PubChem CID59881961
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-propan-2-ylsulfanyloxan-2-one
SMILESCC(C)SC1CCCOC1=O
InChIInChI=1S/C8H14O2S/c1-6(2)11-7-4-3-5-10-8(7)9/h6-7H,3-5H2,1-2H3
InChIKeyWVHQEJFPRCJSFJ-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanyloxan-2-one?
The IUPAC name of 3-propan-2-ylsulfanyloxan-2-one (CID 59881961) is 3-propan-2-ylsulfanyloxan-2-one.
What is the SMILES notation for 3-propan-2-ylsulfanyloxan-2-one?
The canonical SMILES for 3-propan-2-ylsulfanyloxan-2-one is CC(C)SC1CCCOC1=O.
What is the InChIKey of 3-propan-2-ylsulfanyloxan-2-one?
The InChIKey is WVHQEJFPRCJSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(2)11-7-4-3-5-10-8(7)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-ylsulfanyloxan-2-one?
3-propan-2-ylsulfanyloxan-2-one has a molecular weight of 174.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyloxan-2-one is sourced from PubChem (CID 59881961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).