4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene

C9H12N2OS — CID 67814094

IUPAC4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene
SMILESCCCCCc1cnc2nc1OS2
InChIInChI=1S/C9H12N2OS/c1-2-3-4-5-7-6-10-9-11-8(7)12-13-9/h6H,2-5H2,1H3
InChIKeyDUYQVIZSDMGFLS-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.61
Rot. Bonds4

About 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene

4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene (PubChem CID 67814094) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene.

Molecular Properties

Compound Name4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene
PubChem CID67814094
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene
SMILESCCCCCc1cnc2nc1OS2
InChIInChI=1S/C9H12N2OS/c1-2-3-4-5-7-6-10-9-11-8(7)12-13-9/h6H,2-5H2,1H3
InChIKeyDUYQVIZSDMGFLS-UHFFFAOYSA-N
XLogP2.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene with MolForge

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Related Compounds

N,4-dimethyl-5-pentylpyrimidin-2-amine
CID 63549616
5-hexylpyrimidine-2,4-diamine
CID 23086565
N'-(5-hexyl-4-methylpyrimidin-2-yl)ethane-1,2-diamine
CID 103278974
2-hexyl-5-methyl-1,3-thiazole
CID 91750864
3,4-didecylthiophene
CID 21200004
4-N-butyl-5-hexylpyrimidine-2,4-diamine
CID 123602752
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
2,5-dichloro-3-hexylpyridine
CID 87077345
2-methyl-3-pentylfuran
CID 12555082
3-pentyl-2,5-dipropylpyridine
CID 174744841
(3-hexylthiophen-2-yl)-trimethylsilane
CID 11447834
5-butyl-6-methyl-1H-pyrimidine-2-thione
CID 154357950

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene?
The IUPAC name of 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene (CID 67814094) is 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene.
What is the SMILES notation for 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene?
The canonical SMILES for 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene is CCCCCc1cnc2nc1OS2.
What is the InChIKey of 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene?
The InChIKey is DUYQVIZSDMGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-3-4-5-7-6-10-9-11-8(7)12-13-9/h6H,2-5H2,1H3.
What are the key properties of 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene?
4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene has a molecular weight of 196.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-6-oxa-7-thia-2,8-diazabicyclo[3.2.1]octa-1,3,5(8)-triene is sourced from PubChem (CID 67814094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).