methyl (3R,4R)-4-hydroxythiolane-3-carboxylate

C6H10O3S — CID 13523909

IUPACmethyl (3R,4R)-4-hydroxythiolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC[C@@H]1O
InChIInChI=1S/C6H10O3S/c1-9-6(8)4-2-10-3-5(4)7/h4-5,7H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyFYPPLPJUGAUSCD-UHNVWZDZSA-N
MW162.21 g/mol
LogP0.40
Rot. Bonds2

About methyl (3R,4R)-4-hydroxythiolane-3-carboxylate

methyl (3R,4R)-4-hydroxythiolane-3-carboxylate (PubChem CID 13523909) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl (3R,4R)-4-hydroxythiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-hydroxythiolane-3-carboxylate
PubChem CID13523909
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl (3R,4R)-4-hydroxythiolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC[C@@H]1O
InChIInChI=1S/C6H10O3S/c1-9-6(8)4-2-10-3-5(4)7/h4-5,7H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyFYPPLPJUGAUSCD-UHNVWZDZSA-N
XLogP0.40
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity137

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Acetylthio-3-hydroxybutanoic acid
CID 89709405
methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate
CID 15161677
ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate
CID 134986073
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 3-hydroxythiolane-2-carboxylate
CID 18952873
2-Methylpentyl 4-hydroxythiolane-3-carboxylate
CID 18952874
4-Pentoxythiolane-3-carboxylic acid
CID 18952876
4-Hexoxythiolane-3-carboxylic acid
CID 18952888
4-Ethoxythiolane-3-carboxylic acid
CID 18952905

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-hydroxythiolane-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-hydroxythiolane-3-carboxylate (CID 13523909) is methyl (3R,4R)-4-hydroxythiolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-hydroxythiolane-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-hydroxythiolane-3-carboxylate is COC(=O)[C@@H]1CSC[C@@H]1O.
What is the InChIKey of methyl (3R,4R)-4-hydroxythiolane-3-carboxylate?
The InChIKey is FYPPLPJUGAUSCD-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H10O3S/c1-9-6(8)4-2-10-3-5(4)7/h4-5,7H,2-3H2,1H3/t4-,5+/m1/s1.
What are the key properties of methyl (3R,4R)-4-hydroxythiolane-3-carboxylate?
methyl (3R,4R)-4-hydroxythiolane-3-carboxylate has a molecular weight of 162.21 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-hydroxythiolane-3-carboxylate is sourced from PubChem (CID 13523909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).