methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate

C10H20O3S — CID 107753292

IUPACmethyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)C(C)C(C)C
InChIInChI=1S/C10H20O3S/c1-7(2)9(4)14(12)8(3)6-10(11)13-5/h7-9H,6H2,1-5H3
InChIKeyJRWPPGQFLDEIRL-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.73
Rot. Bonds5

About methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate

methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate (PubChem CID 107753292) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
PubChem CID107753292
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)C(C)C(C)C
InChIInChI=1S/C10H20O3S/c1-7(2)9(4)14(12)8(3)6-10(11)13-5/h7-9H,6H2,1-5H3
InChIKeyJRWPPGQFLDEIRL-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
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methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
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azane;methyl 3-methylbutanoate;hydrochloride
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bromozinc(1+);methyl 3-methanidylbutanoate
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methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate
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(4-methoxy-2-methyl-4-oxobutyl) sulfite
CID 174272202
methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
CID 82891588
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate?
The IUPAC name of methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate (CID 107753292) is methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate.
What is the SMILES notation for methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate?
The canonical SMILES for methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate is COC(=O)CC(C)S(=O)C(C)C(C)C.
What is the InChIKey of methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate?
The InChIKey is JRWPPGQFLDEIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-7(2)9(4)14(12)8(3)6-10(11)13-5/h7-9H,6H2,1-5H3.
What are the key properties of methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate?
methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate has a molecular weight of 220.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate is sourced from PubChem (CID 107753292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).