1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one

C11H17NOS — CID 103595438

IUPAC1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CSCCN1C
InChIInChI=1S/C11H17NOS/c1-3-4-5-6-11(13)10-9-14-8-7-12(10)2/h1,10H,4-9H2,2H3
InChIKeyZZNPHYKSMFUEPG-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.41
Rot. Bonds4

About 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one

1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one (PubChem CID 103595438) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one
PubChem CID103595438
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CSCCN1C
InChIInChI=1S/C11H17NOS/c1-3-4-5-6-11(13)10-9-14-8-7-12(10)2/h1,10H,4-9H2,2H3
InChIKeyZZNPHYKSMFUEPG-UHFFFAOYSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one
CID 103595307
tert-butyl (3S)-4-hex-5-ynoylthiomorpholine-3-carboxylate
CID 129359186
1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one
CID 103595383
2-methoxy-1-(4-methylthiomorpholin-3-yl)ethanone
CID 103595353
3-ethyl-1-(4-methylthiomorpholin-3-yl)pentan-1-one
CID 103595186
2-(2,2-difluorocyclopropyl)-1-(4-methylthiomorpholin-3-yl)ethanone
CID 164660138
2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
CID 66445342
1-(4-methylthiomorpholin-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 103595309
(3,5-dimethylcyclohexyl)-(4-methylthiomorpholin-3-yl)methanone
CID 103595172
1-(4-methylthiomorpholin-3-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 103595434
(4-methylthiomorpholin-3-yl)-(oxan-4-yl)methanone
CID 103595318
1-cyclohexylhex-5-yn-1-one
CID 10354296

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one?
The IUPAC name of 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one (CID 103595438) is 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one is C#CCCCC(=O)C1CSCCN1C.
What is the InChIKey of 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one?
The InChIKey is ZZNPHYKSMFUEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-3-4-5-6-11(13)10-9-14-8-7-12(10)2/h1,10H,4-9H2,2H3.
What are the key properties of 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one?
1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one has a molecular weight of 211.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiomorpholin-3-yl)hex-5-yn-1-one is sourced from PubChem (CID 103595438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).