[6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol

C4H6N4OS — CID 129156036

IUPAC[6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol
SMILESOCc1nnc(CS)nn1
InChIInChI=1S/C4H6N4OS/c9-1-3-5-7-4(2-10)8-6-3/h9-10H,1-2H2
InChIKeyCFWYIFSMOSAZLN-UHFFFAOYSA-N
MW158.19 g/mol
LogP-0.81
Rot. Bonds2

About [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol

[6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol (PubChem CID 129156036) has the molecular formula C4H6N4OS and a molecular weight of 158.19 g/mol. Its IUPAC name is [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol.

Molecular Properties

Compound Name[6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol
PubChem CID129156036
Molecular FormulaC4H6N4OS
Molecular Weight158.19 g/mol
Exact Mass158.03
IUPAC Name[6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol
SMILESOCc1nnc(CS)nn1
InChIInChI=1S/C4H6N4OS/c9-1-3-5-7-4(2-10)8-6-3/h9-10H,1-2H2
InChIKeyCFWYIFSMOSAZLN-UHFFFAOYSA-N
XLogP-0.81
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol?
The IUPAC name of [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol (CID 129156036) is [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol.
What is the SMILES notation for [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol?
The canonical SMILES for [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol is OCc1nnc(CS)nn1.
What is the InChIKey of [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol?
The InChIKey is CFWYIFSMOSAZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4OS/c9-1-3-5-7-4(2-10)8-6-3/h9-10H,1-2H2.
What are the key properties of [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol?
[6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol has a molecular weight of 158.19 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(sulfanylmethyl)-1,2,4,5-tetrazin-3-yl]methanol is sourced from PubChem (CID 129156036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).