[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol

C4H6N8S — CID 88748479

IUPAC[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol
SMILESSCc1nnn(Cc2nn[nH]n2)n1
InChIInChI=1S/C4H6N8S/c13-2-4-7-11-12(8-4)1-3-5-9-10-6-3/h13H,1-2H2,(H,5,6,9,10)
InChIKeyLLBFCPLIVJKVFN-UHFFFAOYSA-N
MW198.22 g/mol
LogP-1.34
Rot. Bonds3

About [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol

[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol (PubChem CID 88748479) has the molecular formula C4H6N8S and a molecular weight of 198.22 g/mol. Its IUPAC name is [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol
PubChem CID88748479
Molecular FormulaC4H6N8S
Molecular Weight198.22 g/mol
Exact Mass198.04
IUPAC Name[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol
SMILESSCc1nnn(Cc2nn[nH]n2)n1
InChIInChI=1S/C4H6N8S/c13-2-4-7-11-12(8-4)1-3-5-9-10-6-3/h13H,1-2H2,(H,5,6,9,10)
InChIKeyLLBFCPLIVJKVFN-UHFFFAOYSA-N
XLogP-1.34
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol?
The IUPAC name of [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol (CID 88748479) is [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol.
What is the SMILES notation for [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol?
The canonical SMILES for [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol is SCc1nnn(Cc2nn[nH]n2)n1.
What is the InChIKey of [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol?
The InChIKey is LLBFCPLIVJKVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N8S/c13-2-4-7-11-12(8-4)1-3-5-9-10-6-3/h13H,1-2H2,(H,5,6,9,10).
What are the key properties of [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol?
[2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol has a molecular weight of 198.22 g/mol, XLogP of -1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]methanethiol is sourced from PubChem (CID 88748479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).