methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate

C11H21NO4S2 — CID 79414967

IUPACmethyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H21NO4S2/c1-8(11(13)16-3)9(2)12-5-6-17-7-10(12)18(4,14)15/h8-10H,5-7H2,1-4H3
InChIKeyQWTQBUVQSAHCON-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.60
Rot. Bonds4

About methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate

methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate (PubChem CID 79414967) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate
PubChem CID79414967
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate
SMILESCOC(=O)C(C)C(C)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C11H21NO4S2/c1-8(11(13)16-3)9(2)12-5-6-17-7-10(12)18(4,14)15/h8-10H,5-7H2,1-4H3
InChIKeyQWTQBUVQSAHCON-UHFFFAOYSA-N
XLogP0.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate
CID 66384715
4-(3-methylsulfonylthiomorpholin-4-yl)pentanehydrazide
CID 66381881
4-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-amine
CID 66382570
methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
CID 66381764
tert-butyl N-[4-amino-3-(3-methylsulfonylthiomorpholin-4-yl)butyl]carbamate
CID 102730289
3-amino-2-methoxy-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 106113099
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine
CID 66382063
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
CID 107031839
N-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-amine
CID 66381861
N-[3-methoxy-2-(3-methylsulfonylthiomorpholin-4-yl)propyl]cyclopropanamine
CID 103226861
2-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylethanamine
CID 66381780

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate?
The IUPAC name of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate (CID 79414967) is methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate?
The canonical SMILES for methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate is COC(=O)C(C)C(C)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate?
The InChIKey is QWTQBUVQSAHCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-8(11(13)16-3)9(2)12-5-6-17-7-10(12)18(4,14)15/h8-10H,5-7H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate?
methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate has a molecular weight of 295.43 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate is sourced from PubChem (CID 79414967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).