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

C12H20O4S — CID 117168965

IUPACmethyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCCCS2)O1
InChIInChI=1S/C12H20O4S/c1-12(10-5-3-4-6-17-10)15-8-9(16-12)7-11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyKSDAKCNDMLJRSB-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.97
Rot. Bonds3

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

methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168965) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168965
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(C2CCCCS2)O1
InChIInChI=1S/C12H20O4S/c1-12(10-5-3-4-6-17-10)15-8-9(16-12)7-11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyKSDAKCNDMLJRSB-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S,7S)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 135038516
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
Methyl 3-[4-(acetylsulfanylmethyl)-2-ethyl-1,3-dioxolan-2-yl]propanoate
CID 23053894
[(3aS,4R,6R,7R,7aS)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-oxopentanoate
CID 67420045
Ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612205
[(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 10661186
[(3aR,4S,6R,7S,7aR)-2-ethoxy-6-ethylsulfanyl-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 11427195
[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 11644981
[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-propan-2-ylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 16757203
Diethyl 2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
CID 101676058
Methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168475
Methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate (CID 117168965) is methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(C2CCCCS2)O1.
What is the InChIKey of methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is KSDAKCNDMLJRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(10-5-3-4-6-17-10)15-8-9(16-12)7-11(13)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 260.35 g/mol, XLogP of 1.97, 3 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-2-yl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).