[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone

C13H19NO2S — CID 95630042

IUPAC[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCS[C@@H](C)[C@@H]2C)o1
InChIInChI=1S/C13H19NO2S/c1-4-11-5-6-12(16-11)13(15)14-7-8-17-10(3)9(14)2/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNGJDSCLVHRUEQD-UWVGGRQHSA-N
MW253.37 g/mol
LogP2.81
Rot. Bonds2

About [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone

[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone (PubChem CID 95630042) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone
PubChem CID95630042
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCS[C@@H](C)[C@@H]2C)o1
InChIInChI=1S/C13H19NO2S/c1-4-11-5-6-12(16-11)13(15)14-7-8-17-10(3)9(14)2/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNGJDSCLVHRUEQD-UWVGGRQHSA-N
XLogP2.81
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-ethylfuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028614
(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107035978
3-(2,3-dimethylthiomorpholine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107370020
(2-bromofuran-3-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 106854402
1-(5-ethylfuran-2-carbonyl)piperidin-4-one
CID 79095458
3-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 129367512
(5-ethylfuran-2-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79560435
(3-aminopyrrolidin-1-yl)-(5-ethylfuran-2-yl)methanone
CID 79094746
N-[[1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 51079365
methyl 2-[(2R)-1-(5-ethylfuran-2-carbonyl)piperidin-2-yl]acetate
CID 93436463
[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone
CID 96996576
(5-ethylfuran-2-yl)-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 71998330

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone?
The IUPAC name of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone (CID 95630042) is [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone.
What is the SMILES notation for [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone?
The canonical SMILES for [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone is CCc1ccc(C(=O)N2CCS[C@@H](C)[C@@H]2C)o1.
What is the InChIKey of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone?
The InChIKey is NGJDSCLVHRUEQD-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-11-5-6-12(16-11)13(15)14-7-8-17-10(3)9(14)2/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone?
[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone has a molecular weight of 253.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone is sourced from PubChem (CID 95630042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).