4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one

C9H16O4S2 — CID 79966606

IUPAC4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CSCCO1
InChIInChI=1S/C9H16O4S2/c1-15(11,12)6-2-3-8(10)9-7-14-5-4-13-9/h9H,2-7H2,1H3
InChIKeyIHHROLMIIXHPIT-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.51
Rot. Bonds5

About 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one

4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one (PubChem CID 79966606) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one
PubChem CID79966606
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CSCCO1
InChIInChI=1S/C9H16O4S2/c1-15(11,12)6-2-3-8(10)9-7-14-5-4-13-9/h9H,2-7H2,1H3
InChIKeyIHHROLMIIXHPIT-UHFFFAOYSA-N
XLogP0.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one?
The IUPAC name of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one (CID 79966606) is 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one.
What is the SMILES notation for 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one?
The canonical SMILES for 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one is CS(=O)(=O)CCCC(=O)C1CSCCO1.
What is the InChIKey of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one?
The InChIKey is IHHROLMIIXHPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S2/c1-15(11,12)6-2-3-8(10)9-7-14-5-4-13-9/h9H,2-7H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one?
4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one has a molecular weight of 252.36 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-one is sourced from PubChem (CID 79966606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).