1,5-diazocin-3-ylmethanethiol

C7H8N2S — CID 175431965

IUPAC1,5-diazocin-3-ylmethanethiol
SMILESSCC1=C/N=C\C=C/N=C\1
InChIInChI=1S/C7H8N2S/c10-6-7-4-8-2-1-3-9-5-7/h1-5,10H,6H2/b2-1?,3-1?,7-4?,7-5?,8-2-,8-4?,9-3?,9-5-
InChIKeyUXAWMKVTYCVJLJ-QBBFEABRSA-N
MW152.22 g/mol
LogP1.47
Rot. Bonds1

About 1,5-diazocin-3-ylmethanethiol

1,5-diazocin-3-ylmethanethiol (PubChem CID 175431965) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 1,5-diazocin-3-ylmethanethiol.

Molecular Properties

Compound Name1,5-diazocin-3-ylmethanethiol
PubChem CID175431965
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name1,5-diazocin-3-ylmethanethiol
SMILESSCC1=C/N=C\C=C/N=C\1
InChIInChI=1S/C7H8N2S/c10-6-7-4-8-2-1-3-9-5-7/h1-5,10H,6H2/b2-1?,3-1?,7-4?,7-5?,8-2-,8-4?,9-3?,9-5-
InChIKeyUXAWMKVTYCVJLJ-QBBFEABRSA-N
XLogP1.47
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diazocin-3-ylmethanethiol?
The IUPAC name of 1,5-diazocin-3-ylmethanethiol (CID 175431965) is 1,5-diazocin-3-ylmethanethiol.
What is the SMILES notation for 1,5-diazocin-3-ylmethanethiol?
The canonical SMILES for 1,5-diazocin-3-ylmethanethiol is SCC1=C/N=C\C=C/N=C\1.
What is the InChIKey of 1,5-diazocin-3-ylmethanethiol?
The InChIKey is UXAWMKVTYCVJLJ-QBBFEABRSA-N. The full InChI is InChI=1S/C7H8N2S/c10-6-7-4-8-2-1-3-9-5-7/h1-5,10H,6H2/b2-1?,3-1?,7-4?,7-5?,8-2-,8-4?,9-3?,9-5-.
What are the key properties of 1,5-diazocin-3-ylmethanethiol?
1,5-diazocin-3-ylmethanethiol has a molecular weight of 152.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diazocin-3-ylmethanethiol is sourced from PubChem (CID 175431965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).