methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate

C12H21NO2S — CID 71848993

IUPACmethyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1CC=C(C)C
InChIInChI=1S/C12H21NO2S/c1-10(2)4-5-13-6-7-16-9-11(13)8-12(14)15-3/h4,11H,5-9H2,1-3H3
InChIKeyAMYRDBHCSHSKHK-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate

methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate (PubChem CID 71848993) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate
PubChem CID71848993
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Namemethyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)CC1CSCCN1CC=C(C)C
InChIInChI=1S/C12H21NO2S/c1-10(2)4-5-13-6-7-16-9-11(13)8-12(14)15-3/h4,11H,5-9H2,1-3H3
InChIKeyAMYRDBHCSHSKHK-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate (CID 71848993) is methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate is COC(=O)CC1CSCCN1CC=C(C)C.
What is the InChIKey of methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate?
The InChIKey is AMYRDBHCSHSKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10(2)4-5-13-6-7-16-9-11(13)8-12(14)15-3/h4,11H,5-9H2,1-3H3.
What are the key properties of methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate?
methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate has a molecular weight of 243.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate is sourced from PubChem (CID 71848993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).