ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate

C8H14O3S2 — CID 134986073

IUPACethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@@H](C)O)SCCS1
InChIInChI=1S/C8H14O3S2/c1-3-11-7(10)8(6(2)9)12-4-5-13-8/h6,9H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyYTPXQAXYEDGTFF-ZCFIWIBFSA-N
MW222.33 g/mol
LogP1.11
Rot. Bonds3

About ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate

ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate (PubChem CID 134986073) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate
PubChem CID134986073
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Nameethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@@H](C)O)SCCS1
InChIInChI=1S/C8H14O3S2/c1-3-11-7(10)8(6(2)9)12-4-5-13-8/h6,9H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyYTPXQAXYEDGTFF-ZCFIWIBFSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Oxathiolane-2-acetic acid, 2-methyl-, ethyl ester
CID 548205
ethyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dithiolane-2-carboxylate
CID 12119702
methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate
CID 15161677
4-t-Butylthio-3-hydroxybutyric acid, methyl ester
CID 545420
Butanoic acid, 3-hydroxy-2-(methylthio)-, ethyl ester
CID 584136
Tert-butyl 4-hydroxythiolane-3-carboxylate
CID 11195069
3-Hydroxy-4-methoxycarbonyltetrahydrothiophene
CID 11457861
methyl (3R,4R)-4-hydroxythiolane-3-carboxylate
CID 13523909
Methyl 3-hydroxythiolane-2-carboxylate
CID 18952873
3-Butoxythiolane-2-carboxylic acid
CID 18952899
4-Ethoxythiolane-3-carboxylic acid
CID 18952905
3-Propoxythiolane-2-carboxylic acid
CID 18952910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate (CID 134986073) is ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate is CCOC(=O)C1([C@@H](C)O)SCCS1.
What is the InChIKey of ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is YTPXQAXYEDGTFF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-3-11-7(10)8(6(2)9)12-4-5-13-8/h6,9H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate?
ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 134986073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).