methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate

C12H19NO4S — CID 96508145

IUPACmethyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)[C@@H]1CCCO1
InChIInChI=1S/C12H19NO4S/c1-16-11(14)7-9-8-18-6-4-13(9)12(15)10-3-2-5-17-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyKYAIUZADRKZWDX-UWVGGRQHSA-N
MW273.35 g/mol
LogP0.67
Rot. Bonds3

About methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate

methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate (PubChem CID 96508145) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate
PubChem CID96508145
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)[C@@H]1CCCO1
InChIInChI=1S/C12H19NO4S/c1-16-11(14)7-9-8-18-6-4-13(9)12(15)10-3-2-5-17-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyKYAIUZADRKZWDX-UWVGGRQHSA-N
XLogP0.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215675
2-[4-(morpholine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66443562
methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215677
2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 104855615
[2-(methylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 119261277
[2-(methylaminomethyl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 104856232
[2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 61410730
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 79030400
methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate
CID 96508157
methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate
CID 71848993
2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210361
2-[4-[(2R)-oxolane-2-carbonyl]morpholin-3-yl]acetic acid
CID 104855859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate (CID 96508145) is methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate is COC(=O)C[C@H]1CSCCN1C(=O)[C@@H]1CCCO1.
What is the InChIKey of methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate?
The InChIKey is KYAIUZADRKZWDX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-16-11(14)7-9-8-18-6-4-13(9)12(15)10-3-2-5-17-10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate?
methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate has a molecular weight of 273.35 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate is sourced from PubChem (CID 96508145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).