methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate

C16H21NO3S — CID 97215675

IUPACmethyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
SMILESCCc1ccc(C(=O)N2CCSC[C@H]2CC(=O)OC)cc1
InChIInChI=1S/C16H21NO3S/c1-3-12-4-6-13(7-5-12)16(19)17-8-9-21-11-14(17)10-15(18)20-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m1/s1
InChIKeyZUPVPRDDXPHOOZ-CQSZACIVSA-N
MW307.42 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate

methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate (PubChem CID 97215675) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
PubChem CID97215675
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namemethyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
SMILESCCc1ccc(C(=O)N2CCSC[C@H]2CC(=O)OC)cc1
InChIInChI=1S/C16H21NO3S/c1-3-12-4-6-13(7-5-12)16(19)17-8-9-21-11-14(17)10-15(18)20-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m1/s1
InChIKeyZUPVPRDDXPHOOZ-CQSZACIVSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate (CID 97215675) is methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate is CCc1ccc(C(=O)N2CCSC[C@H]2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate?
The InChIKey is ZUPVPRDDXPHOOZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-12-4-6-13(7-5-12)16(19)17-8-9-21-11-14(17)10-15(18)20-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate?
methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate has a molecular weight of 307.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate is sourced from PubChem (CID 97215675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).