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

C11H18O4S — CID 117169061

IUPACmethyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCCS2)O1
InChIInChI=1S/C11H18O4S/c1-13-10(12)5-8-7-14-11(15-8)6-9-3-2-4-16-9/h8-9,11H,2-7H2,1H3
InChIKeyIOMOULHLAITMPO-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.58
Rot. Bonds4

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

methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117169061) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117169061
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCCS2)O1
InChIInChI=1S/C11H18O4S/c1-13-10(12)5-8-7-14-11(15-8)6-9-3-2-4-16-9/h8-9,11H,2-7H2,1H3
InChIKeyIOMOULHLAITMPO-UHFFFAOYSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S,4S)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate
CID 15726744
Methyl 1,4-dioxa-7-thiaspiro [4,4]nonane-6-carboxylate
CID 17844953
Methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate
CID 23053894
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one
CID 54175224
Methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
CID 58840825
(3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69419189
(3aS,4S,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69420203
S-[(1S)-1-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] ethanethioate
CID 10516607
[(3aR,5S,6R,6aR)-5-[(1S)-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10518612
[(3aR,4S,6S,6aS)-6-(acetylsulfanylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11822389
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate
CID 23258614
[(2S,3S,4S,5S)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate
CID 23258615

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate (CID 117169061) is methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(CC2CCCS2)O1.
What is the InChIKey of methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is IOMOULHLAITMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-13-10(12)5-8-7-14-11(15-8)6-9-3-2-4-16-9/h8-9,11H,2-7H2,1H3.
What are the key properties of methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 246.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117169061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).