4-propyl-1,3,2-dioxathiolane 2,2-dioxide

C5H10O4S — CID 12038412

IUPAC4-propyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCC1COS(=O)(=O)O1
InChIInChI=1S/C5H10O4S/c1-2-3-5-4-8-10(6,7)9-5/h5H,2-4H2,1H3
InChIKeyPXTRGXMFFGBWFT-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.45
Rot. Bonds2

About 4-propyl-1,3,2-dioxathiolane 2,2-dioxide

4-propyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 12038412) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 4-propyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-propyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID12038412
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name4-propyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCC1COS(=O)(=O)O1
InChIInChI=1S/C5H10O4S/c1-2-3-5-4-8-10(6,7)9-5/h5H,2-4H2,1H3
InChIKeyPXTRGXMFFGBWFT-UHFFFAOYSA-N
XLogP0.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-4,5-dimethyl-1,3,2lambda6-dioxathiolane-2,2-dione
CID 11008102
(4R)-4-ethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 10909753
(4S,5S)-4,5-dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 13545565
(4S)-4-ethyl-1,3,2lambda6-dioxathiolane-2,2-dione
CID 71534127
4,5-Dimethyl-1,3,2-dioxathiolane 2,2-dioxide
CID 351569
1,3,2-Dioxathiolane, 4-ethyl-, 2,2-dioxide
CID 14594672
4-Fluoro-5-propyl-1,3,2-dioxathiolane 2-oxide
CID 118148724
(4R,5S)-4,5-Dimethyl-[1,3,2]dioxathiolane 2,2-dioxide
CID 11073602
(4S)-4-pentyl-1,3,2-dioxathiolane 2,2-dioxide
CID 10932323
4-Butyl-1,3,2-dioxathiolane 2,2-dioxide
CID 13547584
4-Ethyl-1,3,2lambda~4~-dioxathiolan-2-one
CID 14594671
4,5-Diethyl-1,3,2lambda6-dioxathiolane-2,2-dione
CID 21337490

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-propyl-1,3,2-dioxathiolane 2,2-dioxide (CID 12038412) is 4-propyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-propyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-propyl-1,3,2-dioxathiolane 2,2-dioxide is CCCC1COS(=O)(=O)O1.
What is the InChIKey of 4-propyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is PXTRGXMFFGBWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-2-3-5-4-8-10(6,7)9-5/h5H,2-4H2,1H3.
What are the key properties of 4-propyl-1,3,2-dioxathiolane 2,2-dioxide?
4-propyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 166.20 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 12038412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).