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

C11H18O4S — CID 117168571

IUPACmethyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCSC2)O1
InChIInChI=1S/C11H18O4S/c1-13-10(12)5-9-6-14-11(15-9)4-8-2-3-16-7-8/h8-9,11H,2-7H2,1H3
InChIKeyXHFHYJPGJFHOKU-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.43
Rot. Bonds4

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

methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168571) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168571
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(CC2CCSC2)O1
InChIInChI=1S/C11H18O4S/c1-13-10(12)5-9-6-14-11(15-9)4-8-2-3-16-7-8/h8-9,11H,2-7H2,1H3
InChIKeyXHFHYJPGJFHOKU-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-diethoxymethyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 20364852
Ethyl 2-(diethoxymethyl)-4-hydroxythiolane-3-carboxylate
CID 20364854
Methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 15150363
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168371
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
2-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168374
Methyl 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168375
2-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168376
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (CID 117168571) is methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(CC2CCSC2)O1.
What is the InChIKey of methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is XHFHYJPGJFHOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-13-10(12)5-9-6-14-11(15-9)4-8-2-3-16-7-8/h8-9,11H,2-7H2,1H3.
What are the key properties of methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate has a molecular weight of 246.33 g/mol, XLogP of 1.43, 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-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).