ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate

C7H12O3S — CID 5325392

IUPACethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@]1(C)OCCS1
InChIInChI=1S/C7H12O3S/c1-3-9-6(8)7(2)10-4-5-11-7/h3-5H2,1-2H3/t7-/m1/s1
InChIKeyQHGXTRFLVCXZJX-SSDOTTSWSA-N
MW176.24 g/mol
LogP1.03
Rot. Bonds2

About ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate

ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate (PubChem CID 5325392) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate
PubChem CID5325392
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@]1(C)OCCS1
InChIInChI=1S/C7H12O3S/c1-3-9-6(8)7(2)10-4-5-11-7/h3-5H2,1-2H3/t7-/m1/s1
InChIKeyQHGXTRFLVCXZJX-SSDOTTSWSA-N
XLogP1.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(r)-3-Di-methylsulfonio-2-methoxypropanoate
CID 23427956
Methyl 5-methyl-1,3-oxathiolane-5-carboxylate
CID 132277240
Methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936251
Ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936252
methyl (2S)-2-acetyloxy-2-propan-2-ylsulfanylacetate
CID 134936727
2,2-Dimethyl-5-methylsulfanyl-1,3-dioxolan-4-one
CID 262582
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
3-Dimethylsulfonio-2-methoxypropanoate
CID 20847636
Ethyl 2-methyl-1,3-oxathiolane-2-carboxylate
CID 21670268
Ethyl 1,3-oxathiolane-2-carboxylate
CID 11105666
Methyl 1,3-oxathiolane-2-carboxylate
CID 15554216
2,2-Dimethyl-1,3-oxathiolane-5-carboxylic acid
CID 20673543

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate?
The IUPAC name of ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate (CID 5325392) is ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate is CCOC(=O)[C@]1(C)OCCS1.
What is the InChIKey of ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate?
The InChIKey is QHGXTRFLVCXZJX-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-9-6(8)7(2)10-4-5-11-7/h3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate?
ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate has a molecular weight of 176.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 5325392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).