1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one

C9H15NOS — CID 127001286

IUPAC1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
SMILESCCC(=O)CN1CC2CC1CS2
InChIInChI=1S/C9H15NOS/c1-2-8(11)4-10-5-9-3-7(10)6-12-9/h7,9H,2-6H2,1H3
InChIKeyDKWNDGQIBLNYAQ-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.16
Rot. Bonds3

About 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one

1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one (PubChem CID 127001286) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one.

Molecular Properties

Compound Name1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
PubChem CID127001286
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
SMILESCCC(=O)CN1CC2CC1CS2
InChIInChI=1S/C9H15NOS/c1-2-8(11)4-10-5-9-3-7(10)6-12-9/h7,9H,2-6H2,1H3
InChIKeyDKWNDGQIBLNYAQ-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane
CID 130750115
1-(2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-2-one;ethane
CID 156813535
(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 126601340
1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
CID 131142808
2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
CID 130679894
(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
CID 131232833
2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 130624267
2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
CID 130647497
5-[2-(1,3-dioxan-2-yl)ethyl]-2-thia-5-azabicyclo[2.2.1]heptane
CID 131026668
1-(2,4-dimethylpiperidin-1-yl)butan-2-one
CID 62330875
N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide
CID 130679879
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692

Frequently Asked Questions

What is the IUPAC name of 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one?
The IUPAC name of 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one (CID 127001286) is 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one.
What is the SMILES notation for 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one?
The canonical SMILES for 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one is CCC(=O)CN1CC2CC1CS2.
What is the InChIKey of 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one?
The InChIKey is DKWNDGQIBLNYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-2-8(11)4-10-5-9-3-7(10)6-12-9/h7,9H,2-6H2,1H3.
What are the key properties of 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one?
1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one has a molecular weight of 185.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one is sourced from PubChem (CID 127001286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).