ethane;1-(1-oxothian-3-yl)ethanone

C9H18O2S — CID 143261359

IUPACethane;1-(1-oxothian-3-yl)ethanone
SMILESCC.CC(=O)C1CCCS(=O)C1
InChIInChI=1S/C7H12O2S.C2H6/c1-6(8)7-3-2-4-10(9)5-7;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyNIBJORGDAUXTBP-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.76
Rot. Bonds1

About ethane;1-(1-oxothian-3-yl)ethanone

ethane;1-(1-oxothian-3-yl)ethanone (PubChem CID 143261359) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is ethane;1-(1-oxothian-3-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(1-oxothian-3-yl)ethanone
PubChem CID143261359
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Nameethane;1-(1-oxothian-3-yl)ethanone
SMILESCC.CC(=O)C1CCCS(=O)C1
InChIInChI=1S/C7H12O2S.C2H6/c1-6(8)7-3-2-4-10(9)5-7;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyNIBJORGDAUXTBP-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-oxothian-3-yl)ethanone?
The IUPAC name of ethane;1-(1-oxothian-3-yl)ethanone (CID 143261359) is ethane;1-(1-oxothian-3-yl)ethanone.
What is the SMILES notation for ethane;1-(1-oxothian-3-yl)ethanone?
The canonical SMILES for ethane;1-(1-oxothian-3-yl)ethanone is CC.CC(=O)C1CCCS(=O)C1.
What is the InChIKey of ethane;1-(1-oxothian-3-yl)ethanone?
The InChIKey is NIBJORGDAUXTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S.C2H6/c1-6(8)7-3-2-4-10(9)5-7;1-2/h7H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;1-(1-oxothian-3-yl)ethanone?
ethane;1-(1-oxothian-3-yl)ethanone has a molecular weight of 190.31 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-oxothian-3-yl)ethanone is sourced from PubChem (CID 143261359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).