N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine

C9H15NOS — CID 546568

IUPACN-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine
SMILESCNC1CCC2C=CCC1S2=O
InChIInChI=1S/C9H15NOS/c1-10-8-6-5-7-3-2-4-9(8)12(7)11/h2-3,7-10H,4-6H2,1H3
InChIKeyMQJFZRFYICGFFQ-UHFFFAOYSA-N
MW185.29 g/mol
LogP0.81
Rot. Bonds1

About N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine

N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine (PubChem CID 546568) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine.

Molecular Properties

Compound NameN-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine
PubChem CID546568
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC NameN-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine
SMILESCNC1CCC2C=CCC1S2=O
InChIInChI=1S/C9H15NOS/c1-10-8-6-5-7-3-2-4-9(8)12(7)11/h2-3,7-10H,4-6H2,1H3
InChIKeyMQJFZRFYICGFFQ-UHFFFAOYSA-N
XLogP0.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Thiabicyclo[3.3.1]non-2-en-6-amine, 9,9-dioxo-N-methyl-
CID 546439
9-Thiabicyclo[3.3.1]non-6-EN-2-amine
CID 12319830
9-Thiabicyclo[3.3.1]non-6-en-2-amine, N-methyl-, endo-
CID 550870
(1R,2R,5R)-9-thiabicyclo[3.3.1]non-6-en-2-amine
CID 12319831
(1R,2R,5R)-N-methyl-9-thiabicyclo[3.3.1]non-6-en-2-amine
CID 12319832
(1R,2R,5R)-N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine
CID 12319846
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-4-amine
CID 43511573
N-[2-(cyclohexen-1-yl)ethyl]-1-oxothian-4-amine
CID 61565590
N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothian-3-amine
CID 63910837
N-cyclohex-3-en-1-yl-1-oxothian-4-amine
CID 65703091
1-(cyclohexen-1-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104518814
N-[cyclohexen-1-yl-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518817

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine?
The IUPAC name of N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine (CID 546568) is N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine.
What is the SMILES notation for N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine?
The canonical SMILES for N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine is CNC1CCC2C=CCC1S2=O.
What is the InChIKey of N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine?
The InChIKey is MQJFZRFYICGFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-10-8-6-5-7-3-2-4-9(8)12(7)11/h2-3,7-10H,4-6H2,1H3.
What are the key properties of N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine?
N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine has a molecular weight of 185.29 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-oxo-9lambda4-thiabicyclo[3.3.1]non-6-en-2-amine is sourced from PubChem (CID 546568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).