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

C12H20O4S — CID 117168573

IUPACmethyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(CC2CCSC2)O1
InChIInChI=1S/C12H20O4S/c1-12(6-9-3-4-17-8-9)15-7-10(16-12)5-11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyIUDPIZQNXBFZCL-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.82
Rot. Bonds4

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

methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (PubChem CID 117168573) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
PubChem CID117168573
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1COC(C)(CC2CCSC2)O1
InChIInChI=1S/C12H20O4S/c1-12(6-9-3-4-17-8-9)15-7-10(16-12)5-11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyIUDPIZQNXBFZCL-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

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

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Related Compounds

Methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 15150363
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
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-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168473
Methyl 2-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168475
Methyl 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetate
CID 117168567
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168568
Methyl 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168569
2-[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168570
Methyl 2-[2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate (CID 117168573) is methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is COC(=O)CC1COC(C)(CC2CCSC2)O1.
What is the InChIKey of methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
The InChIKey is IUDPIZQNXBFZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(6-9-3-4-17-8-9)15-7-10(16-12)5-11(13)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-[2-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate?
methyl 2-[2-methyl-2-(thiolan-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-methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 117168573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).