2-(1-phenyltetrazol-5-yl)sulfanylacetic acid

C9H8N4O2S — CID 675082

IUPAC2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C9H8N4O2S/c14-8(15)6-16-9-10-11-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKeyNEXGECQFZDQGBC-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.84
Rot. Bonds4

About 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid

2-(1-phenyltetrazol-5-yl)sulfanylacetic acid (PubChem CID 675082) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
PubChem CID675082
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C9H8N4O2S/c14-8(15)6-16-9-10-11-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKeyNEXGECQFZDQGBC-UHFFFAOYSA-N
XLogP0.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid (CID 675082) is 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid is O=C(O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The InChIKey is NEXGECQFZDQGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c14-8(15)6-16-9-10-11-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15).
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
2-(1-phenyltetrazol-5-yl)sulfanylacetic acid has a molecular weight of 236.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 675082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).