methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate

C9H18O3S — CID 116505030

IUPACmethyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate
SMILESCCSCCC(O)C(C)C(=O)OC
InChIInChI=1S/C9H18O3S/c1-4-13-6-5-8(10)7(2)9(11)12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyZRBOOJCHODYNLK-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.30
Rot. Bonds6

About methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate

methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate (PubChem CID 116505030) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate
PubChem CID116505030
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate
SMILESCCSCCC(O)C(C)C(=O)OC
InChIInChI=1S/C9H18O3S/c1-4-13-6-5-8(10)7(2)9(11)12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyZRBOOJCHODYNLK-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
CID 168744821
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate
CID 11240781
ethyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dithiolane-2-carboxylate
CID 12119702
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386123
S-ethyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125
(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid
CID 135057044
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 101056687
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 101056690
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
Ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate
CID 116505045

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate?
The IUPAC name of methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate (CID 116505030) is methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate?
The canonical SMILES for methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate is CCSCCC(O)C(C)C(=O)OC.
What is the InChIKey of methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate?
The InChIKey is ZRBOOJCHODYNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-13-6-5-8(10)7(2)9(11)12-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate?
methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate has a molecular weight of 206.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 116505030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).