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

C13H22O4S — CID 117169259

IUPACmethyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(CC2CCCSC2)O1
InChIInChI=1S/C13H22O4S/c1-13(7-10-4-3-5-18-9-10)16-8-11(17-13)6-12(14)15-2/h10-11H,3-9H2,1-2H3
InChIKeyDNLFMNJZIYFJRM-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.21
Rot. Bonds4

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

methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117169259) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117169259
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Namemethyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(CC2CCCSC2)O1
InChIInChI=1S/C13H22O4S/c1-13(7-10-4-3-5-18-9-10)16-8-11(17-13)6-12(14)15-2/h10-11H,3-9H2,1-2H3
InChIKeyDNLFMNJZIYFJRM-UHFFFAOYSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-methyl-2-(thian-3-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

[(4R,5R,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
CID 60056995
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
2-Ethylhexyl 2-(2-(2-oxo-1,3-dioxolan-4-yl)ethylthio)acetate
CID 118389508
Ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612205
[(4S,5S,6S)-6-[(1R)-1-(1,3-dithiolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
CID 13874743
Methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
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
2-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474
Methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168475
Methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168571
2-[2-Methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (CID 117169259) is methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(CC2CCCSC2)O1.
What is the InChIKey of methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is DNLFMNJZIYFJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-13(7-10-4-3-5-18-9-10)16-8-11(17-13)6-12(14)15-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 274.38 g/mol, XLogP of 2.21, 4 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-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117169259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).