methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate

C12H20O6S — CID 117168765

IUPACmethyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCCS(=O)(=O)C2)O1
InChIInChI=1S/C12H20O6S/c1-12(9-4-3-5-19(14,15)8-9)17-7-10(18-12)6-11(13)16-2/h9-10H,3-8H2,1-2H3
InChIKeySKDJPLQZFPZZSU-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.51
Rot. Bonds3

About methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate

methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate (PubChem CID 117168765) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
PubChem CID117168765
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Namemethyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCCS(=O)(=O)C2)O1
InChIInChI=1S/C12H20O6S/c1-12(9-4-3-5-19(14,15)8-9)17-7-10(18-12)6-11(13)16-2/h9-10H,3-8H2,1-2H3
InChIKeySKDJPLQZFPZZSU-UHFFFAOYSA-N
XLogP0.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate with MolForge

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Related Compounds

2-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168372
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
2-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168468
Methyl 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168469
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
Methyl 2-[2-(1,1-dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168471
Methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168473
Methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168475
Methyl 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetate
CID 117168567
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168568
Methyl 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168569
Methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate (CID 117168765) is methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(C2CCCS(=O)(=O)C2)O1.
What is the InChIKey of methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is SKDJPLQZFPZZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-12(9-4-3-5-19(14,15)8-9)17-7-10(18-12)6-11(13)16-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 292.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).