methyl 2-(2-methyl-1,3-dithian-2-yl)acetate

C8H14O2S2 — CID 12582316

IUPACmethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
SMILESCOC(=O)CC1(C)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-8(6-7(9)10-2)11-4-3-5-12-8/h3-6H2,1-2H3
InChIKeyOFERBUQBWCVLQP-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-(2-methyl-1,3-dithian-2-yl)acetate

methyl 2-(2-methyl-1,3-dithian-2-yl)acetate (PubChem CID 12582316) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is methyl 2-(2-methyl-1,3-dithian-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
PubChem CID12582316
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Namemethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
SMILESCOC(=O)CC1(C)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-8(6-7(9)10-2)11-4-3-5-12-8/h3-6H2,1-2H3
InChIKeyOFERBUQBWCVLQP-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2-methyl-1,3-dithian-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
The IUPAC name of methyl 2-(2-methyl-1,3-dithian-2-yl)acetate (CID 12582316) is methyl 2-(2-methyl-1,3-dithian-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
The canonical SMILES for methyl 2-(2-methyl-1,3-dithian-2-yl)acetate is COC(=O)CC1(C)SCCCS1.
What is the InChIKey of methyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
The InChIKey is OFERBUQBWCVLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-8(6-7(9)10-2)11-4-3-5-12-8/h3-6H2,1-2H3.
What are the key properties of methyl 2-(2-methyl-1,3-dithian-2-yl)acetate?
methyl 2-(2-methyl-1,3-dithian-2-yl)acetate has a molecular weight of 206.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-1,3-dithian-2-yl)acetate is sourced from PubChem (CID 12582316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).