1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one

C13H19NOS2 — CID 95630068

IUPAC1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one
SMILESC[C@H]1SCCN(C(=O)CCc2ccsc2)[C@H]1C
InChIInChI=1S/C13H19NOS2/c1-10-11(2)17-8-6-14(10)13(15)4-3-12-5-7-16-9-12/h5,7,9-11H,3-4,6,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyLFCMNRBLPAOJQB-WDEREUQCSA-N
MW269.43 g/mol
LogP3.03
Rot. Bonds3

About 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one

1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 95630068) has the molecular formula C13H19NOS2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID95630068
Molecular FormulaC13H19NOS2
Molecular Weight269.43 g/mol
Exact Mass269.09
IUPAC Name1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one
SMILESC[C@H]1SCCN(C(=O)CCc2ccsc2)[C@H]1C
InChIInChI=1S/C13H19NOS2/c1-10-11(2)17-8-6-14(10)13(15)4-3-12-5-7-16-9-12/h5,7,9-11H,3-4,6,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyLFCMNRBLPAOJQB-WDEREUQCSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(3-thiophen-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 75518225
1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 47828879
3-[(2S)-1-(3-thiophen-3-ylpropanoyl)piperidin-2-yl]propanoic acid
CID 124699593
3-(3-methylphenyl)-1-(2-methyl-1,3-thiazolidin-3-yl)propan-1-one
CID 122331753
2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923806
1-(2,3-dimethylthiomorpholin-4-yl)-2-propan-2-yloxyethanone
CID 115634381
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97234069
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347
1-(3-aminopyrrolidin-1-yl)-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119482531
1-[(3S)-3-aminopyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one;hydrochloride
CID 119934516
1-(4-methylthiomorpholin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 103595167
3-methoxy-1-(3-thiophen-3-ylpropanoyl)azetidine-3-carboxylic acid
CID 166310545

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one (CID 95630068) is 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one is C[C@H]1SCCN(C(=O)CCc2ccsc2)[C@H]1C.
What is the InChIKey of 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is LFCMNRBLPAOJQB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-10-11(2)17-8-6-14(10)13(15)4-3-12-5-7-16-9-12/h5,7,9-11H,3-4,6,8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one?
1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 269.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 95630068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).