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

C12H20O4S — CID 117169257

IUPACmethyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCCSC2)O1
InChIInChI=1S/C12H20O4S/c1-14-11(13)6-10-7-15-12(16-10)5-9-3-2-4-17-8-9/h9-10,12H,2-8H2,1H3
InChIKeyJMHKYFKETQHULA-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.82
Rot. Bonds4

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

methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117169257) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117169257
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCCSC2)O1
InChIInChI=1S/C12H20O4S/c1-14-11(13)6-10-7-15-12(16-10)5-9-3-2-4-17-8-9/h9-10,12H,2-8H2,1H3
InChIKeyJMHKYFKETQHULA-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

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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
Acetic acid, 4,5-diacetoxy-2-(2-acetylthioethyl)tetrahydrofuran-3-ylmethyl ester
CID 539671
dipropan-2-yl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10937294
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-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168469
2-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168472
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (CID 117169257) is methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(CC2CCCSC2)O1.
What is the InChIKey of methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is JMHKYFKETQHULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-14-11(13)6-10-7-15-12(16-10)5-9-3-2-4-17-8-9/h9-10,12H,2-8H2,1H3.
What are the key properties of methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-(thian-3-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-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117169257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).