5-(1,3-dithian-2-yl)oxolan-2-one

C8H12O2S2 — CID 576635

IUPAC5-(1,3-dithian-2-yl)oxolan-2-one
SMILESO=C1CCC(C2SCCCS2)O1
InChIInChI=1S/C8H12O2S2/c9-7-3-2-6(10-7)8-11-4-1-5-12-8/h6,8H,1-5H2
InChIKeyXXHGAYNCXPUXRJ-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.89
Rot. Bonds1

About 5-(1,3-dithian-2-yl)oxolan-2-one

5-(1,3-dithian-2-yl)oxolan-2-one (PubChem CID 576635) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)oxolan-2-one.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)oxolan-2-one
PubChem CID576635
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Name5-(1,3-dithian-2-yl)oxolan-2-one
SMILESO=C1CCC(C2SCCCS2)O1
InChIInChI=1S/C8H12O2S2/c9-7-3-2-6(10-7)8-11-4-1-5-12-8/h6,8H,1-5H2
InChIKeyXXHGAYNCXPUXRJ-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Methyl-1,3-dithian-2-yl)dihydro-2(3H)-furanone
CID 372640
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
5-(Methylsulfanylmethyl)oxolan-2-one
CID 13539448
5,5'-(Thiobismethylene)bis(dihydrofuran-2(3h)-one)
CID 177845939
Methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
CID 11446823
Ethyl 2-(2-ethyl-1,3-dithiolan-2-yl)acetate
CID 20313088
Propan-2-yl thiolane-2-carboxylate
CID 64982692
5-Methyl-4-methylsulfanyloxolan-2-one
CID 118642366
(5S)-5-(methylsulfanylmethyl)oxolan-2-one
CID 177225865
(9S)-9-methyl-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
CID 10330557
(3S,5S)-5-methyl-3-methylsulfanyloxolan-2-one
CID 10855613
(3R,5R)-5-methyl-3-methylsulfanyloxolan-2-one
CID 10877260

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-yl)oxolan-2-one?
The IUPAC name of 5-(1,3-dithian-2-yl)oxolan-2-one (CID 576635) is 5-(1,3-dithian-2-yl)oxolan-2-one.
What is the SMILES notation for 5-(1,3-dithian-2-yl)oxolan-2-one?
The canonical SMILES for 5-(1,3-dithian-2-yl)oxolan-2-one is O=C1CCC(C2SCCCS2)O1.
What is the InChIKey of 5-(1,3-dithian-2-yl)oxolan-2-one?
The InChIKey is XXHGAYNCXPUXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S2/c9-7-3-2-6(10-7)8-11-4-1-5-12-8/h6,8H,1-5H2.
What are the key properties of 5-(1,3-dithian-2-yl)oxolan-2-one?
5-(1,3-dithian-2-yl)oxolan-2-one has a molecular weight of 204.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)oxolan-2-one is sourced from PubChem (CID 576635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).