1-amino-6-methyl-1-thiophen-2-ylheptan-2-one

C12H19NOS — CID 116601583

IUPAC1-amino-6-methyl-1-thiophen-2-ylheptan-2-one
SMILESCC(C)CCCC(=O)C(N)c1cccs1
InChIInChI=1S/C12H19NOS/c1-9(2)5-3-6-10(14)12(13)11-7-4-8-15-11/h4,7-9,12H,3,5-6,13H2,1-2H3
InChIKeyJCZCUDQTIOBQRS-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.14
Rot. Bonds6

About 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one

1-amino-6-methyl-1-thiophen-2-ylheptan-2-one (PubChem CID 116601583) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one.

Molecular Properties

Compound Name1-amino-6-methyl-1-thiophen-2-ylheptan-2-one
PubChem CID116601583
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-amino-6-methyl-1-thiophen-2-ylheptan-2-one
SMILESCC(C)CCCC(=O)C(N)c1cccs1
InChIInChI=1S/C12H19NOS/c1-9(2)5-3-6-10(14)12(13)11-7-4-8-15-11/h4,7-9,12H,3,5-6,13H2,1-2H3
InChIKeyJCZCUDQTIOBQRS-UHFFFAOYSA-N
XLogP3.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-5,5-dimethyl-1-thiophen-2-ylhexan-2-one
CID 116601453
1-amino-1-thiophen-2-ylhept-6-yn-2-one
CID 116601549
1-amino-4-methyl-1-thiophen-2-ylhexan-2-one
CID 116601482
1-amino-4-cyclopropyl-1-thiophen-2-ylbutan-2-one
CID 116601649
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
2-amino-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 115285812
2-amino-N-(2-amino-2-oxoethyl)-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 115286709
1-amino-3-methyl-1-thiophen-2-ylpentan-2-one
CID 116601464
1-amino-1-thiophen-2-ylpent-4-en-2-one
CID 116601434
2-(6-methylheptan-2-yl)thiophene
CID 141463687
5-amino-5-thiophen-2-ylpentan-2-one
CID 116940647
5-amino-N-(2-methyl-1-thiophen-2-ylpropyl)hexanamide
CID 82848158

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one?
The IUPAC name of 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one (CID 116601583) is 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one.
What is the SMILES notation for 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one?
The canonical SMILES for 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one is CC(C)CCCC(=O)C(N)c1cccs1.
What is the InChIKey of 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one?
The InChIKey is JCZCUDQTIOBQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(2)5-3-6-10(14)12(13)11-7-4-8-15-11/h4,7-9,12H,3,5-6,13H2,1-2H3.
What are the key properties of 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one?
1-amino-6-methyl-1-thiophen-2-ylheptan-2-one has a molecular weight of 225.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-methyl-1-thiophen-2-ylheptan-2-one is sourced from PubChem (CID 116601583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).