methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate

C12H23NO4S2 — CID 124886387

IUPACmethyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCS[C@H](C(C)C)C1
InChIInChI=1S/C12H23NO4S2/c1-10(2)11-9-13(6-7-18-11)19(15,16)8-4-5-12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyAWDWYFVGSMQCBC-NSHDSACASA-N
MW309.45 g/mol
LogP1.34
Rot. Bonds6

About methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate

methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate (PubChem CID 124886387) has the molecular formula C12H23NO4S2 and a molecular weight of 309.45 g/mol. Its IUPAC name is methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate
PubChem CID124886387
Molecular FormulaC12H23NO4S2
Molecular Weight309.45 g/mol
Exact Mass309.11
IUPAC Namemethyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCS[C@H](C(C)C)C1
InChIInChI=1S/C12H23NO4S2/c1-10(2)11-9-13(6-7-18-11)19(15,16)8-4-5-12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyAWDWYFVGSMQCBC-NSHDSACASA-N
XLogP1.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
2-propan-2-ylthiomorpholine-4-sulfonyl chloride
CID 165491191
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-[2-(1-aminoethyl)morpholin-4-yl]sulfonylbutanoate
CID 115315305
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate
CID 99636403
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
CID 62773273
methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate
CID 79675025
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate (CID 124886387) is methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCS[C@H](C(C)C)C1.
What is the InChIKey of methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate?
The InChIKey is AWDWYFVGSMQCBC-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO4S2/c1-10(2)11-9-13(6-7-18-11)19(15,16)8-4-5-12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate?
methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate has a molecular weight of 309.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-propan-2-ylthiomorpholin-4-yl]sulfonylbutanoate is sourced from PubChem (CID 124886387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).