S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate

C13H20O6S — CID 560028

IUPACS-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate
SMILESCC1(CC(=O)CSC(=O)CC2(C)OCCO2)OCCO1
InChIInChI=1S/C13H20O6S/c1-12(16-3-4-17-12)7-10(14)9-20-11(15)8-13(2)18-5-6-19-13/h3-9H2,1-2H3
InChIKeyOASZSCZICHYNNU-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.12
Rot. Bonds6

About S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate

S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate (PubChem CID 560028) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate.

Molecular Properties

Compound NameS-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate
PubChem CID560028
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC NameS-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate
SMILESCC1(CC(=O)CSC(=O)CC2(C)OCCO2)OCCO1
InChIInChI=1S/C13H20O6S/c1-12(16-3-4-17-12)7-10(14)9-20-11(15)8-13(2)18-5-6-19-13/h3-9H2,1-2H3
InChIKeyOASZSCZICHYNNU-UHFFFAOYSA-N
XLogP1.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Methyl 1,4-dioxa-7-thiaspiro [4,4]nonane-6-carboxylate
CID 17844953
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one
CID 54175224

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate?
The IUPAC name of S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate (CID 560028) is S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate.
What is the SMILES notation for S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate?
The canonical SMILES for S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate is CC1(CC(=O)CSC(=O)CC2(C)OCCO2)OCCO1.
What is the InChIKey of S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate?
The InChIKey is OASZSCZICHYNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-12(16-3-4-17-12)7-10(14)9-20-11(15)8-13(2)18-5-6-19-13/h3-9H2,1-2H3.
What are the key properties of S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate?
S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate has a molecular weight of 304.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-methyl-1,3-dioxolan-2-yl)-2-oxopropyl] 2-(2-methyl-1,3-dioxolan-2-yl)ethanethioate is sourced from PubChem (CID 560028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).