ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate

C12H23NO2S — CID 97215475

IUPACethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCS[C@H](C)C1
InChIInChI=1S/C12H23NO2S/c1-3-15-12(14)6-4-5-7-13-8-9-16-11(2)10-13/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyWTUDBXHHRFRCBY-LLVKDONJSA-N
MW245.39 g/mol
LogP2.16
Rot. Bonds6

About ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate

ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate (PubChem CID 97215475) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate
PubChem CID97215475
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate
SMILESCCOC(=O)CCCCN1CCS[C@H](C)C1
InChIInChI=1S/C12H23NO2S/c1-3-15-12(14)6-4-5-7-13-8-9-16-11(2)10-13/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyWTUDBXHHRFRCBY-LLVKDONJSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate
CID 115611869
ethyl 6-[3-(aminomethyl)-4-methylpiperidin-1-yl]hexanoate
CID 114961425
ethyl 6-(3-ethyl-4-hydroxypiperidin-1-yl)hexanoate
CID 114511051
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
2-[2-(2-methylthiomorpholin-4-yl)ethoxy]ethanol
CID 115642502
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
ethyl 4-(4-hydroxypiperidin-1-yl)butanoate
CID 66524329
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethyl 4-(4-chloropiperidin-1-yl)butanoate
CID 71533979
diethyl hexanedioate
CID 160747628
ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
CID 114042473

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate?
The IUPAC name of ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate (CID 97215475) is ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate.
What is the SMILES notation for ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate?
The canonical SMILES for ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate is CCOC(=O)CCCCN1CCS[C@H](C)C1.
What is the InChIKey of ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate?
The InChIKey is WTUDBXHHRFRCBY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-15-12(14)6-4-5-7-13-8-9-16-11(2)10-13/h11H,3-10H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate?
ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate has a molecular weight of 245.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-methylthiomorpholin-4-yl]pentanoate is sourced from PubChem (CID 97215475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).