1-sulfanyltetrazole-5-carboxylic acid

C2H2N4O2S — CID 138470335

IUPAC1-sulfanyltetrazole-5-carboxylic acid
SMILESO=C(O)c1nnnn1S
InChIInChI=1S/C2H2N4O2S/c7-2(8)1-3-4-5-6(1)9/h9H,(H,7,8)
InChIKeyFHOFHIBXIQZZEZ-UHFFFAOYSA-N
MW146.13 g/mol
LogP-0.94
Rot. Bonds1

About 1-sulfanyltetrazole-5-carboxylic acid

1-sulfanyltetrazole-5-carboxylic acid (PubChem CID 138470335) has the molecular formula C2H2N4O2S and a molecular weight of 146.13 g/mol. Its IUPAC name is 1-sulfanyltetrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-sulfanyltetrazole-5-carboxylic acid
PubChem CID138470335
Molecular FormulaC2H2N4O2S
Molecular Weight146.13 g/mol
Exact Mass145.99
IUPAC Name1-sulfanyltetrazole-5-carboxylic acid
SMILESO=C(O)c1nnnn1S
InChIInChI=1S/C2H2N4O2S/c7-2(8)1-3-4-5-6(1)9/h9H,(H,7,8)
InChIKeyFHOFHIBXIQZZEZ-UHFFFAOYSA-N
XLogP-0.94
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.13
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-azidotetrazole-5-carboxylic acid
CID 90273187
1-cyclopentyltetrazole-5-carboxylic acid
CID 83875985
1-(4-fluorophenyl)tetrazole-5-carboxylic acid
CID 83883582
1-ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67838435
1-methyltetrazole-5-carboxylic acid;2-methyltetrazole-5-carboxylic acid
CID 157240342
1-[(4-chlorophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354570
4,5-diamino-1,2,4-triazole-3-carboxylic acid
CID 130847623
copper bis(1-chlorotetrazole-5-carboxylate)
CID 70469364
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
2-sulfanyl-1,2,4-triazole-3-carboxamide
CID 143941303
azanium 1-nitramidotetrazole-5-carboxylate
CID 162335600
1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354624

Frequently Asked Questions

What is the IUPAC name of 1-sulfanyltetrazole-5-carboxylic acid?
The IUPAC name of 1-sulfanyltetrazole-5-carboxylic acid (CID 138470335) is 1-sulfanyltetrazole-5-carboxylic acid.
What is the SMILES notation for 1-sulfanyltetrazole-5-carboxylic acid?
The canonical SMILES for 1-sulfanyltetrazole-5-carboxylic acid is O=C(O)c1nnnn1S.
What is the InChIKey of 1-sulfanyltetrazole-5-carboxylic acid?
The InChIKey is FHOFHIBXIQZZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O2S/c7-2(8)1-3-4-5-6(1)9/h9H,(H,7,8).
What are the key properties of 1-sulfanyltetrazole-5-carboxylic acid?
1-sulfanyltetrazole-5-carboxylic acid has a molecular weight of 146.13 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyltetrazole-5-carboxylic acid is sourced from PubChem (CID 138470335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).