6-methyl-1-thiomorpholin-3-ylheptan-2-one

C12H23NOS — CID 116586587

IUPAC6-methyl-1-thiomorpholin-3-ylheptan-2-one
SMILESCC(C)CCCC(=O)CC1CSCCN1
InChIInChI=1S/C12H23NOS/c1-10(2)4-3-5-12(14)8-11-9-15-7-6-13-11/h10-11,13H,3-9H2,1-2H3
InChIKeyUSGVYAQDUHJVMK-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.48
Rot. Bonds6

About 6-methyl-1-thiomorpholin-3-ylheptan-2-one

6-methyl-1-thiomorpholin-3-ylheptan-2-one (PubChem CID 116586587) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 6-methyl-1-thiomorpholin-3-ylheptan-2-one.

Molecular Properties

Compound Name6-methyl-1-thiomorpholin-3-ylheptan-2-one
PubChem CID116586587
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name6-methyl-1-thiomorpholin-3-ylheptan-2-one
SMILESCC(C)CCCC(=O)CC1CSCCN1
InChIInChI=1S/C12H23NOS/c1-10(2)4-3-5-12(14)8-11-9-15-7-6-13-11/h10-11,13H,3-9H2,1-2H3
InChIKeyUSGVYAQDUHJVMK-UHFFFAOYSA-N
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-thiomorpholin-3-ylnonan-2-one
CID 116586482
4-ethylsulfonyl-1-thiomorpholin-3-ylbutan-2-one
CID 106736604
5-phenyl-1-thiomorpholin-3-ylpentan-2-one
CID 116586489
N,4-dimethyl-2-[(2-thiomorpholin-3-ylacetyl)amino]pentanamide
CID 66420236
N,2-dimethyl-3-[methyl-(2-thiomorpholin-3-ylacetyl)amino]propanamide;hydrochloride
CID 119940447
N-(5,5-dimethylhexan-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939591
N-(1-cyclopropylethyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935575
N-(1-cyclopropylethyl)-N-methyl-2-thiomorpholin-3-ylacetamide
CID 66422211
N-methyl-N-(1-methylsulfonylpropan-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939158
N-[4-(3-methylbutoxy)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119939633
N-methyl-N-pentan-3-yl-2-thiomorpholin-3-ylacetamide
CID 66422213
3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
CID 119936028

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-thiomorpholin-3-ylheptan-2-one?
The IUPAC name of 6-methyl-1-thiomorpholin-3-ylheptan-2-one (CID 116586587) is 6-methyl-1-thiomorpholin-3-ylheptan-2-one.
What is the SMILES notation for 6-methyl-1-thiomorpholin-3-ylheptan-2-one?
The canonical SMILES for 6-methyl-1-thiomorpholin-3-ylheptan-2-one is CC(C)CCCC(=O)CC1CSCCN1.
What is the InChIKey of 6-methyl-1-thiomorpholin-3-ylheptan-2-one?
The InChIKey is USGVYAQDUHJVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10(2)4-3-5-12(14)8-11-9-15-7-6-13-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 6-methyl-1-thiomorpholin-3-ylheptan-2-one?
6-methyl-1-thiomorpholin-3-ylheptan-2-one has a molecular weight of 229.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-thiomorpholin-3-ylheptan-2-one is sourced from PubChem (CID 116586587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).