ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate

C9H16O3S — CID 11095730

IUPACethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate
SMILESCCOC(=O)[C@]1(C)SCCC[C@@H]1O
InChIInChI=1S/C9H16O3S/c1-3-12-8(11)9(2)7(10)5-4-6-13-9/h7,10H,3-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyALJGGRCTEHEABO-IONNQARKSA-N
MW204.29 g/mol
LogP1.20
Rot. Bonds2

About ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate

ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate (PubChem CID 11095730) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate
PubChem CID11095730
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate
SMILESCCOC(=O)[C@]1(C)SCCC[C@@H]1O
InChIInChI=1S/C9H16O3S/c1-3-12-8(11)9(2)7(10)5-4-6-13-9/h7,10H,3-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyALJGGRCTEHEABO-IONNQARKSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
Ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
CID 62873496
Ethyl 2-fluoro-2-(3-hydroxythian-3-yl)acetate
CID 79367005
Ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
CID 79947661
Ethyl 2-fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
CID 79951279
Ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
CID 79952367
Ethyl 2-fluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetate
CID 79955369
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
Ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090357
2-Fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid
CID 105461680

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate (CID 11095730) is ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate is CCOC(=O)[C@]1(C)SCCC[C@@H]1O.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate?
The InChIKey is ALJGGRCTEHEABO-IONNQARKSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-12-8(11)9(2)7(10)5-4-6-13-9/h7,10H,3-6H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate?
ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate has a molecular weight of 204.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate is sourced from PubChem (CID 11095730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).