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

C13H22O4S — CID 117168671

IUPACmethyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(CC2CCSCC2)O1
InChIInChI=1S/C13H22O4S/c1-13(8-10-3-5-18-6-4-10)16-9-11(17-13)7-12(14)15-2/h10-11H,3-9H2,1-2H3
InChIKeyTYRVSEABHMACKS-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.21
Rot. Bonds4

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

methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168671) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168671
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Namemethyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(CC2CCSCC2)O1
InChIInChI=1S/C13H22O4S/c1-13(8-10-3-5-18-6-4-10)16-9-11(17-13)7-12(14)15-2/h10-11H,3-9H2,1-2H3
InChIKeyTYRVSEABHMACKS-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

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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
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
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
Ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612205
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
[(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)-1,3-dioxolan-4-yl]acetate
CID 117168469
Methyl 2-[2-(1,1-dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168471
2-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate (CID 117168671) is methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(CC2CCSCC2)O1.
What is the InChIKey of methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is TYRVSEABHMACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-13(8-10-3-5-18-6-4-10)16-9-11(17-13)7-12(14)15-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-methyl-2-(thian-4-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-4-ylmethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).