methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate

C12H20O3S2 — CID 51723421

IUPACmethyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
SMILESCCC1([C@@H]2OCCC[C@@H]2C(=O)OC)SCCS1
InChIInChI=1S/C12H20O3S2/c1-3-12(16-7-8-17-12)10-9(11(13)14-2)5-4-6-15-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyGPVRFTKNDKAJMQ-VHSXEESVSA-N
MW276.42 g/mol
LogP2.54
Rot. Bonds3

About methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate

methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate (PubChem CID 51723421) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
PubChem CID51723421
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Namemethyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
SMILESCCC1([C@@H]2OCCC[C@@H]2C(=O)OC)SCCS1
InChIInChI=1S/C12H20O3S2/c1-3-12(16-7-8-17-12)10-9(11(13)14-2)5-4-6-15-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyGPVRFTKNDKAJMQ-VHSXEESVSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[(oxolane-2-carbonylamino)methyl]cyclohexane-1-carboxylate
CID 108745201
methyl (2R)-2-hydroxythiane-3-carboxylate
CID 91082425
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101004956
ethyl (2R,3S)-2-propan-2-yloxane-3-carboxylate
CID 98010252
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl 2-(dimethylamino)cyclohexane-1-carboxylate
CID 130193597
methyl (2R)-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 15712735
trans-methyl (1R,2R)-2-(2-chloroacetyl)cyclohexane-1-carboxylate
CID 45081202
[2-(hydroxymethyl)oxolan-2-yl]methanol;methyl oxolane-2-carboxylate
CID 157379582

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate (CID 51723421) is methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate is CCC1([C@@H]2OCCC[C@@H]2C(=O)OC)SCCS1.
What is the InChIKey of methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
The InChIKey is GPVRFTKNDKAJMQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-3-12(16-7-8-17-12)10-9(11(13)14-2)5-4-6-15-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate is sourced from PubChem (CID 51723421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).