2-(3-oxothiomorpholin-4-yl)ethyl acetate

C8H13NO3S — CID 154261769

IUPAC2-(3-oxothiomorpholin-4-yl)ethyl acetate
SMILESCC(=O)OCCN1CCSCC1=O
InChIInChI=1S/C8H13NO3S/c1-7(10)12-4-2-9-3-5-13-6-8(9)11/h2-6H2,1H3
InChIKeyLHPOADJKOCWMBQ-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.12
Rot. Bonds3

About 2-(3-oxothiomorpholin-4-yl)ethyl acetate

2-(3-oxothiomorpholin-4-yl)ethyl acetate (PubChem CID 154261769) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-(3-oxothiomorpholin-4-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-oxothiomorpholin-4-yl)ethyl acetate
PubChem CID154261769
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-(3-oxothiomorpholin-4-yl)ethyl acetate
SMILESCC(=O)OCCN1CCSCC1=O
InChIInChI=1S/C8H13NO3S/c1-7(10)12-4-2-9-3-5-13-6-8(9)11/h2-6H2,1H3
InChIKeyLHPOADJKOCWMBQ-UHFFFAOYSA-N
XLogP0.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[2-(Morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid
CID 752696
Ethyl thiomorpholin-4-ylacetate
CID 25220823
InChI=1/C8H13NO3S/c1-2-12-8(11)5-9-3-4-13-6-7(9)10/h2-6H2,1H
CID 14941169
Ethyl {[2-(4-morpholinyl)-2-oxoethanethioyl]thio}acetate
CID 5214010
2-Ethylsulfanyl-1-morpholin-4-ylethanone
CID 13539030
S-(2-morpholin-4-ylethyl) ethanethioate
CID 13586958
2-Methylsulfanyl-1-morpholin-4-ylethanone
CID 20552968
2-Tert-butylsulfanyl-1-morpholin-4-ylethanone
CID 45793840
2-Propoxy-1-thiomorpholin-4-ylethanone
CID 48677757
2-Ethoxy-1-thiomorpholin-4-ylethanone
CID 53733688
1-Morpholin-4-yl-3-propan-2-ylsulfanylpropan-1-one
CID 53983185
2-Thiomorpholin-4-ylethyl acetate
CID 57977293

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxothiomorpholin-4-yl)ethyl acetate?
The IUPAC name of 2-(3-oxothiomorpholin-4-yl)ethyl acetate (CID 154261769) is 2-(3-oxothiomorpholin-4-yl)ethyl acetate.
What is the SMILES notation for 2-(3-oxothiomorpholin-4-yl)ethyl acetate?
The canonical SMILES for 2-(3-oxothiomorpholin-4-yl)ethyl acetate is CC(=O)OCCN1CCSCC1=O.
What is the InChIKey of 2-(3-oxothiomorpholin-4-yl)ethyl acetate?
The InChIKey is LHPOADJKOCWMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-7(10)12-4-2-9-3-5-13-6-8(9)11/h2-6H2,1H3.
What are the key properties of 2-(3-oxothiomorpholin-4-yl)ethyl acetate?
2-(3-oxothiomorpholin-4-yl)ethyl acetate has a molecular weight of 203.26 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxothiomorpholin-4-yl)ethyl acetate is sourced from PubChem (CID 154261769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).