3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one

C8H14O4S2 — CID 79966499

IUPAC3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CSCCO1
InChIInChI=1S/C8H14O4S2/c1-14(10,11)5-2-7(9)8-6-13-4-3-12-8/h8H,2-6H2,1H3
InChIKeyLLOCQHQHGRPFJB-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.12
Rot. Bonds4

About 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one

3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one (PubChem CID 79966499) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one
PubChem CID79966499
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CSCCO1
InChIInChI=1S/C8H14O4S2/c1-14(10,11)5-2-7(9)8-6-13-4-3-12-8/h8H,2-6H2,1H3
InChIKeyLLOCQHQHGRPFJB-UHFFFAOYSA-N
XLogP0.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one (CID 79966499) is 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one is CS(=O)(=O)CCC(=O)C1CSCCO1.
What is the InChIKey of 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one?
The InChIKey is LLOCQHQHGRPFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-14(10,11)5-2-7(9)8-6-13-4-3-12-8/h8H,2-6H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one?
3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one has a molecular weight of 238.33 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1,4-oxathian-2-yl)propan-1-one is sourced from PubChem (CID 79966499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).