4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one

C9H16O5S2 — CID 141401518

IUPAC4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one
SMILESCCS(=O)CC1OC(=O)OC1CS(=O)CC
InChIInChI=1S/C9H16O5S2/c1-3-15(11)5-7-8(6-16(12)4-2)14-9(10)13-7/h7-8H,3-6H2,1-2H3
InChIKeyXPHFLIPVHXEONI-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.43
Rot. Bonds6

About 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one

4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one (PubChem CID 141401518) has the molecular formula C9H16O5S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one
PubChem CID141401518
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Name4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one
SMILESCCS(=O)CC1OC(=O)OC1CS(=O)CC
InChIInChI=1S/C9H16O5S2/c1-3-15(11)5-7-8(6-16(12)4-2)14-9(10)13-7/h7-8H,3-6H2,1-2H3
InChIKeyXPHFLIPVHXEONI-UHFFFAOYSA-N
XLogP0.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-bis(ethylsulfinylmethyl)-1,3-dioxolane
CID 71149111
(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
CID 131845339
4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
CID 67427940
4,5-bis(methoxymethyl)-1,3-dioxolan-2-one
CID 18353942
4-ethyl-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 163608086
4-(hydroxymethyl)-5-methyl-1,3-dioxolan-2-one
CID 14039899
4,6-diethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one
CID 20743815
2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)acetic acid
CID 54244511
4-ethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 20657039
(1R,5S,6R,8S)-6,7,8,9-tetrahydroxy-2,4-dioxabicyclo[3.3.1]nonan-3-one
CID 11788970
(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one
CID 101074063
2-ethylsulfinyl-2H-furan-5-one
CID 10419467

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one (CID 141401518) is 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one is CCS(=O)CC1OC(=O)OC1CS(=O)CC.
What is the InChIKey of 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one?
The InChIKey is XPHFLIPVHXEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-3-15(11)5-7-8(6-16(12)4-2)14-9(10)13-7/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one?
4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one has a molecular weight of 268.36 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 141401518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).