2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid

C9H12N4O2S — CID 114619596

IUPAC2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid
SMILESO=C(O)Cn1nnnc1SC1C=CCCC1
InChIInChI=1S/C9H12N4O2S/c14-8(15)6-13-9(10-11-12-13)16-7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,14,15)
InChIKeyOLXFGBUYJZUOGA-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.96
Rot. Bonds4

About 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid

2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid (PubChem CID 114619596) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid
PubChem CID114619596
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid
SMILESO=C(O)Cn1nnnc1SC1C=CCCC1
InChIInChI=1S/C9H12N4O2S/c14-8(15)6-13-9(10-11-12-13)16-7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,14,15)
InChIKeyOLXFGBUYJZUOGA-UHFFFAOYSA-N
XLogP0.96
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid?
The IUPAC name of 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid (CID 114619596) is 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid is O=C(O)Cn1nnnc1SC1C=CCCC1.
What is the InChIKey of 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid?
The InChIKey is OLXFGBUYJZUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c14-8(15)6-13-9(10-11-12-13)16-7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,14,15).
What are the key properties of 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid?
2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid has a molecular weight of 240.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohex-2-en-1-ylsulfanyltetrazol-1-yl)acetic acid is sourced from PubChem (CID 114619596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).