methyl 4-tert-butylsulfanyl-3-hydroxybutanoate

C9H18O3S — CID 545420

IUPACmethyl 4-tert-butylsulfanyl-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-9(2,3)13-6-7(10)5-8(11)12-4/h7,10H,5-6H2,1-4H3
InChIKeyAJUFTNJONFAQHI-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.44
Rot. Bonds4

About methyl 4-tert-butylsulfanyl-3-hydroxybutanoate

methyl 4-tert-butylsulfanyl-3-hydroxybutanoate (PubChem CID 545420) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 4-tert-butylsulfanyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-tert-butylsulfanyl-3-hydroxybutanoate
PubChem CID545420
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 4-tert-butylsulfanyl-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-9(2,3)13-6-7(10)5-8(11)12-4/h7,10H,5-6H2,1-4H3
InChIKeyAJUFTNJONFAQHI-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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
ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate
CID 166445642
Ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate
CID 116505045
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
4-Propan-2-yloxythiolane-3-carboxylic acid
CID 18952918
4-[(2-Methylpropan-2-yl)oxy]thiolane-3-carboxylic acid
CID 18952945
2-Methylpropyl 3-hydroxythiolane-2-carboxylate
CID 18952952

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butylsulfanyl-3-hydroxybutanoate?
The IUPAC name of methyl 4-tert-butylsulfanyl-3-hydroxybutanoate (CID 545420) is methyl 4-tert-butylsulfanyl-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-tert-butylsulfanyl-3-hydroxybutanoate?
The canonical SMILES for methyl 4-tert-butylsulfanyl-3-hydroxybutanoate is COC(=O)CC(O)CSC(C)(C)C.
What is the InChIKey of methyl 4-tert-butylsulfanyl-3-hydroxybutanoate?
The InChIKey is AJUFTNJONFAQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,3)13-6-7(10)5-8(11)12-4/h7,10H,5-6H2,1-4H3.
What are the key properties of methyl 4-tert-butylsulfanyl-3-hydroxybutanoate?
methyl 4-tert-butylsulfanyl-3-hydroxybutanoate has a molecular weight of 206.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butylsulfanyl-3-hydroxybutanoate is sourced from PubChem (CID 545420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).