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

C7H12O3S2 — CID 134936251

IUPACmethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
SMILESCOC(=O)C(OC)C1SCCS1
InChIInChI=1S/C7H12O3S2/c1-9-5(6(8)10-2)7-11-3-4-12-7/h5,7H,3-4H2,1-2H3
InChIKeyQAHAFBHHKAKKPL-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.98
Rot. Bonds3

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

methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate (PubChem CID 134936251) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
PubChem CID134936251
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Namemethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
SMILESCOC(=O)C(OC)C1SCCS1
InChIInChI=1S/C7H12O3S2/c1-9-5(6(8)10-2)7-11-3-4-12-7/h5,7H,3-4H2,1-2H3
InChIKeyQAHAFBHHKAKKPL-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(r)-3-Di-methylsulfonio-2-methoxypropanoate
CID 23427956
Ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936252
1-(1,3-Dithiolan-2-yl)-1-methoxypropan-2-one
CID 134985995
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate
CID 5325392
3-Dimethylsulfonio-2-methoxypropanoate
CID 20847636
Ethyl 2-methyl-1,3-oxathiolane-2-carboxylate
CID 21670268
2,2-Dimethyl-1,3-oxathiolane-5-carboxylic acid
CID 20673543
alpha(S)-Acetoxy-1,3-dithiolane-2-propanoic acid ethyl ester
CID 53664781
Methyl 5-methyl-1,3-oxathiolane-2-carboxylate
CID 59615225
Methyl 1,3-oxathiolane-5-carboxylate
CID 69230474
Methyl 2-methoxy-3-(methylthio)propanoate
CID 86705842

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
The IUPAC name of methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate (CID 134936251) is methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate.
What is the SMILES notation for methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
The canonical SMILES for methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate is COC(=O)C(OC)C1SCCS1.
What is the InChIKey of methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
The InChIKey is QAHAFBHHKAKKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-9-5(6(8)10-2)7-11-3-4-12-7/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate has a molecular weight of 208.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate is sourced from PubChem (CID 134936251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).