benzene;1-sulfanyltetrazole

C7H8N4S — CID 118307899

IUPACbenzene;1-sulfanyltetrazole
SMILESSn1cnnn1.c1ccccc1
InChIInChI=1S/C6H6.CH2N4S/c1-2-4-6-5-3-1;6-5-1-2-3-4-5/h1-6H;1,6H
InChIKeyOCNWHYIKXJECKX-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.05
Rot. Bonds

About benzene;1-sulfanyltetrazole

benzene;1-sulfanyltetrazole (PubChem CID 118307899) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is benzene;1-sulfanyltetrazole.

Molecular Properties

Compound Namebenzene;1-sulfanyltetrazole
PubChem CID118307899
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Namebenzene;1-sulfanyltetrazole
SMILESSn1cnnn1.c1ccccc1
InChIInChI=1S/C6H6.CH2N4S/c1-2-4-6-5-3-1;6-5-1-2-3-4-5/h1-6H;1,6H
InChIKeyOCNWHYIKXJECKX-UHFFFAOYSA-N
XLogP1.05
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzene;1-sulfanyltetrazole?
The IUPAC name of benzene;1-sulfanyltetrazole (CID 118307899) is benzene;1-sulfanyltetrazole.
What is the SMILES notation for benzene;1-sulfanyltetrazole?
The canonical SMILES for benzene;1-sulfanyltetrazole is Sn1cnnn1.c1ccccc1.
What is the InChIKey of benzene;1-sulfanyltetrazole?
The InChIKey is OCNWHYIKXJECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.CH2N4S/c1-2-4-6-5-3-1;6-5-1-2-3-4-5/h1-6H;1,6H.
What are the key properties of benzene;1-sulfanyltetrazole?
benzene;1-sulfanyltetrazole has a molecular weight of 180.24 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-sulfanyltetrazole is sourced from PubChem (CID 118307899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).