methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate

C9H18O3S — CID 14897974

IUPACmethyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate
SMILESCCCC[C@@H](O)[C@@H](SC)C(=O)OC
InChIInChI=1S/C9H18O3S/c1-4-5-6-7(10)8(13-3)9(11)12-2/h7-8,10H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHNKVJMDPUKYYNX-HTQZYQBOSA-N
MW206.31 g/mol
LogP1.44
Rot. Bonds6

About methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate

methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate (PubChem CID 14897974) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate
PubChem CID14897974
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate
SMILESCCCC[C@@H](O)[C@@H](SC)C(=O)OC
InChIInChI=1S/C9H18O3S/c1-4-5-6-7(10)8(13-3)9(11)12-2/h7-8,10H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyHNKVJMDPUKYYNX-HTQZYQBOSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methylsulfanylhexanoate
CID 115659192
methyl 3-hydroxy-2-propan-2-ylheptanoate
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CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
methyl (2S)-2-aminohexanoate
CID 7018840
methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
CID 51042609
methyl (2S)-2-hydroxyheptanoate
CID 71444954
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl 2-(2,2-dimethylhydrazinyl)hexanoate
CID 103260976
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
methyl 2-sulfanylundecanoate
CID 90343263
methyl 2-(dibutylamino)-2-hydroxyacetate
CID 139781491

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate (CID 14897974) is methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate is CCCC[C@@H](O)[C@@H](SC)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate?
The InChIKey is HNKVJMDPUKYYNX-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-5-6-7(10)8(13-3)9(11)12-2/h7-8,10H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate?
methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate has a molecular weight of 206.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate is sourced from PubChem (CID 14897974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).