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

C12H20O4S — CID 117168669

IUPACmethyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCSCC2)O1
InChIInChI=1S/C12H20O4S/c1-14-11(13)7-10-8-15-12(16-10)6-9-2-4-17-5-3-9/h9-10,12H,2-8H2,1H3
InChIKeyBLMACRLWVBSOIW-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.82
Rot. Bonds4

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

methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168669) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168669
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCSCC2)O1
InChIInChI=1S/C12H20O4S/c1-14-11(13)7-10-8-15-12(16-10)6-9-2-4-17-5-3-9/h9-10,12H,2-8H2,1H3
InChIKeyBLMACRLWVBSOIW-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10915369
methyl (2R,3R,4aR,5S,7aR)-2,3-dimethoxy-2,3-dimethyl-4a,5,7,7a-tetrahydrothieno[3,4-b][1,4]dioxine-5-carboxylate
CID 162409782
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
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
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
[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate
CID 102012962
Methyl 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168375
Methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
Methyl 2-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate (CID 117168669) is methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(CC2CCSCC2)O1.
What is the InChIKey of methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is BLMACRLWVBSOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-14-11(13)7-10-8-15-12(16-10)6-9-2-4-17-5-3-9/h9-10,12H,2-8H2,1H3.
What are the key properties of methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 260.35 g/mol, XLogP of 1.82, 4 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-ylmethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).