methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate

C8H14O2S2 — CID 10921676

IUPACmethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
SMILESCOC(=O)CCC1(C)SCCS1
InChIInChI=1S/C8H14O2S2/c1-8(11-5-6-12-8)4-3-7(9)10-2/h3-6H2,1-2H3
InChIKeyCRJDGTVFGZAFNJ-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.14
Rot. Bonds3

About methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate

methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate (PubChem CID 10921676) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
PubChem CID10921676
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Namemethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
SMILESCOC(=O)CCC1(C)SCCS1
InChIInChI=1S/C8H14O2S2/c1-8(11-5-6-12-8)4-3-7(9)10-2/h3-6H2,1-2H3
InChIKeyCRJDGTVFGZAFNJ-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate (CID 10921676) is methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate is COC(=O)CCC1(C)SCCS1.
What is the InChIKey of methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
The InChIKey is CRJDGTVFGZAFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-8(11-5-6-12-8)4-3-7(9)10-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate has a molecular weight of 206.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate is sourced from PubChem (CID 10921676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).