methyl 3-(2-hydroxybutylsulfanyl)butanoate

C9H18O3S — CID 66114620

IUPACmethyl 3-(2-hydroxybutylsulfanyl)butanoate
SMILESCCC(O)CSC(C)CC(=O)OC
InChIInChI=1S/C9H18O3S/c1-4-8(10)6-13-7(2)5-9(11)12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyKQNXVPSTJFIRCT-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.44
Rot. Bonds6

About methyl 3-(2-hydroxybutylsulfanyl)butanoate

methyl 3-(2-hydroxybutylsulfanyl)butanoate (PubChem CID 66114620) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 3-(2-hydroxybutylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxybutylsulfanyl)butanoate
PubChem CID66114620
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 3-(2-hydroxybutylsulfanyl)butanoate
SMILESCCC(O)CSC(C)CC(=O)OC
InChIInChI=1S/C9H18O3S/c1-4-8(10)6-13-7(2)5-9(11)12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyKQNXVPSTJFIRCT-UHFFFAOYSA-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 3-nonylsulfanylbutanoate
CID 66115524
methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate
CID 115659224
1-(1-aminopropan-2-ylsulfanyl)butan-2-ol
CID 66218600
methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate
CID 160689312
methyl 3-(3-methylbut-2-enylsulfanyl)butanoate
CID 66113734
3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79628875
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
methyl 3-(aminomethyl)pentanoate
CID 66099134
methyl 3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylbutanoate
CID 66114616
methyl 3,4-dimethylpentanoate
CID 554058

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxybutylsulfanyl)butanoate?
The IUPAC name of methyl 3-(2-hydroxybutylsulfanyl)butanoate (CID 66114620) is methyl 3-(2-hydroxybutylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(2-hydroxybutylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(2-hydroxybutylsulfanyl)butanoate is CCC(O)CSC(C)CC(=O)OC.
What is the InChIKey of methyl 3-(2-hydroxybutylsulfanyl)butanoate?
The InChIKey is KQNXVPSTJFIRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-8(10)6-13-7(2)5-9(11)12-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 3-(2-hydroxybutylsulfanyl)butanoate?
methyl 3-(2-hydroxybutylsulfanyl)butanoate 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 3-(2-hydroxybutylsulfanyl)butanoate is sourced from PubChem (CID 66114620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).