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

C10H19NO4S2 — CID 66384715

IUPACmethyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate
SMILESCOC(=O)C(C)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C10H19NO4S2/c1-8(10(12)15-2)6-11-4-5-16-7-9(11)17(3,13)14/h8-9H,4-7H2,1-3H3
InChIKeyVVBBIZNCJGUVNH-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.22
Rot. Bonds4

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

methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate (PubChem CID 66384715) has the molecular formula C10H19NO4S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate
PubChem CID66384715
Molecular FormulaC10H19NO4S2
Molecular Weight281.40 g/mol
Exact Mass281.08
IUPAC Namemethyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate
SMILESCOC(=O)C(C)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C10H19NO4S2/c1-8(10(12)15-2)6-11-4-5-16-7-9(11)17(3,13)14/h8-9H,4-7H2,1-3H3
InChIKeyVVBBIZNCJGUVNH-UHFFFAOYSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanimidamide
CID 66382008
3-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine
CID 66381906
methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)butanoate
CID 79414967
1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
CID 112561758
1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
CID 107263917
(2S)-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-2-amine
CID 112736888
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886
2-(3-methylsulfonylthiomorpholin-4-yl)-1-phenylethanamine
CID 66383750
4-(3-methylsulfonylthiomorpholin-4-yl)pentanehydrazide
CID 66381881
3-amino-2-methoxy-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 106113099
3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanimidamide
CID 103370778
3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
CID 81081683

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate?
The IUPAC name of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate (CID 66384715) is methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate is COC(=O)C(C)CN1CCSCC1S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate?
The InChIKey is VVBBIZNCJGUVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S2/c1-8(10(12)15-2)6-11-4-5-16-7-9(11)17(3,13)14/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate?
methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate has a molecular weight of 281.40 g/mol, XLogP of 0.22, 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)propanoate is sourced from PubChem (CID 66384715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).