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

C11H18O4S — CID 117168377

IUPACmethyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCSC2)O1
InChIInChI=1S/C11H18O4S/c1-11(8-3-4-16-7-8)14-6-9(15-11)5-10(12)13-2/h8-9H,3-7H2,1-2H3
InChIKeyHKOZKLYLIAFZBQ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.43
Rot. Bonds3

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

methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168377) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168377
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCSC2)O1
InChIInChI=1S/C11H18O4S/c1-11(8-3-4-16-7-8)14-6-9(15-11)5-10(12)13-2/h8-9H,3-7H2,1-2H3
InChIKeyHKOZKLYLIAFZBQ-UHFFFAOYSA-N
XLogP1.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-methyl-2-pyrrolidin-2-yl-1,3-dioxolan-4-yl)acetate
CID 117168874
methyl 2-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]acetate
CID 117169751
2-(2-cyclohexyl-2-methyl-1,3-dioxolan-4-yl)acetic acid
CID 117170091
methyl 2-(3-aminothian-4-yl)acetate
CID 84662262
methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate
CID 105443914
methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate
CID 71848993
methyl 2-[2-methyl-2-(2-methylphenyl)-1,3-dioxolan-4-yl]acetate
CID 117169919
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate
CID 176838404
methyl 2-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 11253244
methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
CID 117169995
methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate
CID 96508145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate (CID 117168377) is methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(C2CCSC2)O1.
What is the InChIKey of methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is HKOZKLYLIAFZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-11(8-3-4-16-7-8)14-6-9(15-11)5-10(12)13-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 246.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).