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

C12H20O3S2 — CID 51723418

IUPACmethyl (2S,3R)-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+/m1/s1
InChIKeyGPVRFTKNDKAJMQ-ZJUUUORDSA-N
MW276.42 g/mol
LogP2.54
Rot. Bonds3

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

methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate (PubChem CID 51723418) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
PubChem CID51723418
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Namemethyl (2S,3R)-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+/m1/s1
InChIKeyGPVRFTKNDKAJMQ-ZJUUUORDSA-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

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Related Compounds

Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
[2,2-Bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894709
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
CID 10946711
9-Propanoyl-7-oxa-1,4-dithiaspiro[4.5]decan-6-one
CID 13148503
9-Butanoyl-7-oxa-1,4-dithiaspiro[4.5]decan-6-one
CID 13148504
7-Acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
CID 13148505
methyl 2-(2-ethyl-1,3-dithiolan-2-yl)tetrahydro-2H-pyran-3-carboxylate
CID 45792598
methyl (2R,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
CID 51723419
methyl (2S,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
CID 51723420
methyl (2R,3S)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate
CID 51723421
methyl 2-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
CID 102483786

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate (CID 51723418) is methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-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 (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
The InChIKey is GPVRFTKNDKAJMQ-ZJUUUORDSA-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+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate?
methyl (2S,3R)-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 (2S,3R)-2-(2-ethyl-1,3-dithiolan-2-yl)oxane-3-carboxylate is sourced from PubChem (CID 51723418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).