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

C11H18O4S — CID 117168473

IUPACmethyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C2CCSCC2)O1
InChIInChI=1S/C11H18O4S/c1-13-10(12)6-9-7-14-11(15-9)8-2-4-16-5-3-8/h8-9,11H,2-7H2,1H3
InChIKeyPNSQUDXEBIJWNJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.43
Rot. Bonds3

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

methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168473) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168473
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C2CCSCC2)O1
InChIInChI=1S/C11H18O4S/c1-13-10(12)6-9-7-14-11(15-9)8-2-4-16-5-3-8/h8-9,11H,2-7H2,1H3
InChIKeyPNSQUDXEBIJWNJ-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

dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10915369
dipropan-2-yl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10937294
Ethyl 2-diethoxymethyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 20364852
Ethyl 2-(diethoxymethyl)-4-hydroxythiolane-3-carboxylate
CID 20364854
diethyl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11099617
diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11110371
ethyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylpropanoate
CID 11448030
Methyl 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168375
2-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168376
Methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate (CID 117168473) is methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C2CCSCC2)O1.
What is the InChIKey of methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is PNSQUDXEBIJWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-13-10(12)6-9-7-14-11(15-9)8-2-4-16-5-3-8/h8-9,11H,2-7H2,1H3.
What are the key properties of methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-(thian-4-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-(thian-4-yl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).