methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate

C11H22O3S — CID 101468581

IUPACmethyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate
SMILESCOC(=O)C[C@@H](C(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-8(2)9(7-10(12)14-6)15(13)11(3,4)5/h8-9H,7H2,1-6H3/t9-,15?/m0/s1
InChIKeyQDQHUTLVVISOMJ-HJULIUOESA-N
MW234.36 g/mol
LogP2.12
Rot. Bonds4

About methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate

methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate (PubChem CID 101468581) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate
PubChem CID101468581
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namemethyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate
SMILESCOC(=O)C[C@@H](C(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-8(2)9(7-10(12)14-6)15(13)11(3,4)5/h8-9H,7H2,1-6H3/t9-,15?/m0/s1
InChIKeyQDQHUTLVVISOMJ-HJULIUOESA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
CID 107753292
methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate
CID 97019409
methyl 4-methyl-3-(trifluoromethyl)pentanoate
CID 59459020
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
dimethyl 3,4,4-trimethylheptanedioate
CID 121007817
methyl 4-(tert-butylamino)-3-methylbutanoate
CID 13402644
bromozinc(1+);methyl 3-methanidylbutanoate
CID 155743188
3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79628875
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994
methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
CID 66115093
(4-methoxy-2-methyl-4-oxobutyl) sulfite
CID 174272202

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate (CID 101468581) is methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate is COC(=O)C[C@@H](C(C)C)S(=O)C(C)(C)C.
What is the InChIKey of methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate?
The InChIKey is QDQHUTLVVISOMJ-HJULIUOESA-N. The full InChI is InChI=1S/C11H22O3S/c1-8(2)9(7-10(12)14-6)15(13)11(3,4)5/h8-9H,7H2,1-6H3/t9-,15?/m0/s1.
What are the key properties of methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate?
methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate has a molecular weight of 234.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate is sourced from PubChem (CID 101468581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).