methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate

C10H18O4S — CID 66115323

IUPACmethyl 3-(oxolan-2-ylmethylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)CC1CCCO1
InChIInChI=1S/C10H18O4S/c1-8(6-10(11)13-2)15(12)7-9-4-3-5-14-9/h8-9H,3-7H2,1-2H3
InChIKeyUWSDQHUAKJMLJF-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.87
Rot. Bonds5

About methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate

methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate (PubChem CID 66115323) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(oxolan-2-ylmethylsulfinyl)butanoate
PubChem CID66115323
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namemethyl 3-(oxolan-2-ylmethylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)CC1CCCO1
InChIInChI=1S/C10H18O4S/c1-8(6-10(11)13-2)15(12)7-9-4-3-5-14-9/h8-9H,3-7H2,1-2H3
InChIKeyUWSDQHUAKJMLJF-UHFFFAOYSA-N
XLogP0.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(oxolan-2-ylmethylsulfinyl)acetate
CID 106495212
methyl 3-[(3,3-difluorocyclohexyl)methylsulfinyl]butanoate
CID 114224985
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
methyl 3-[oxolan-2-ylmethyl(propan-2-yl)amino]propanoate
CID 78960585
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
dimethyl 2-(oxolan-2-yl)butanedioate
CID 3877780
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
methyl 2-hydroxy-3-[(2R)-oxolan-2-yl]propanoate
CID 67130803
methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
CID 97019343
methyl 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
CID 112511188

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate?
The IUPAC name of methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate (CID 66115323) is methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate.
What is the SMILES notation for methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate?
The canonical SMILES for methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate is COC(=O)CC(C)S(=O)CC1CCCO1.
What is the InChIKey of methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate?
The InChIKey is UWSDQHUAKJMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-8(6-10(11)13-2)15(12)7-9-4-3-5-14-9/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate?
methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate has a molecular weight of 234.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxolan-2-ylmethylsulfinyl)butanoate is sourced from PubChem (CID 66115323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).