2H-tetrazol-5-yloxymethanethioic S-acid

C2H2N4O2S — CID 174452682

IUPAC2H-tetrazol-5-yloxymethanethioic S-acid
SMILESO=C(S)Oc1nn[nH]n1
InChIInChI=1S/C2H2N4O2S/c7-2(9)8-1-3-5-6-4-1/h(H,7,9)(H,3,4,5,6)
InChIKeyAXUWVSFXOLVRRB-UHFFFAOYSA-N
MW146.13 g/mol
LogP-0.37
Rot. Bonds1

About 2H-tetrazol-5-yloxymethanethioic S-acid

2H-tetrazol-5-yloxymethanethioic S-acid (PubChem CID 174452682) has the molecular formula C2H2N4O2S and a molecular weight of 146.13 g/mol. Its IUPAC name is 2H-tetrazol-5-yloxymethanethioic S-acid.

Molecular Properties

Compound Name2H-tetrazol-5-yloxymethanethioic S-acid
PubChem CID174452682
Molecular FormulaC2H2N4O2S
Molecular Weight146.13 g/mol
Exact Mass145.99
IUPAC Name2H-tetrazol-5-yloxymethanethioic S-acid
SMILESO=C(S)Oc1nn[nH]n1
InChIInChI=1S/C2H2N4O2S/c7-2(9)8-1-3-5-6-4-1/h(H,7,9)(H,3,4,5,6)
InChIKeyAXUWVSFXOLVRRB-UHFFFAOYSA-N
XLogP-0.37
TPSA80.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2H-tetrazol-5-yl prop-2-enoate
CID 19986209
2H-tetrazol-5-yl formate
CID 19939000
2H-tetrazole-5-carbothioic S-acid
CID 175821509
5-[(2-methylpropan-2-yl)oxy]-2H-tetrazole
CID 59000184
amino sulfo 2H-tetrazol-5-yl phosphate
CID 141141027
2H-tetrazol-5-ylmethyl carbamate
CID 175043654
ethyl 2-methyl-2-(2H-tetrazol-5-yl)propanoate
CID 10797568
hydron;2-(2H-tetrazol-5-yl)acetic acid
CID 174732621
lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)
CID 156633731
methyl 2-methyl-2-(2H-tetrazol-5-ylmethoxy)propanoate
CID 68921663
5-(4-methylphenoxy)-2H-tetrazole
CID 5152789
ethane;1-(2H-tetrazol-5-yl)propan-2-one
CID 156809476

Frequently Asked Questions

What is the IUPAC name of 2H-tetrazol-5-yloxymethanethioic S-acid?
The IUPAC name of 2H-tetrazol-5-yloxymethanethioic S-acid (CID 174452682) is 2H-tetrazol-5-yloxymethanethioic S-acid.
What is the SMILES notation for 2H-tetrazol-5-yloxymethanethioic S-acid?
The canonical SMILES for 2H-tetrazol-5-yloxymethanethioic S-acid is O=C(S)Oc1nn[nH]n1.
What is the InChIKey of 2H-tetrazol-5-yloxymethanethioic S-acid?
The InChIKey is AXUWVSFXOLVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O2S/c7-2(9)8-1-3-5-6-4-1/h(H,7,9)(H,3,4,5,6).
What are the key properties of 2H-tetrazol-5-yloxymethanethioic S-acid?
2H-tetrazol-5-yloxymethanethioic S-acid has a molecular weight of 146.13 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-tetrazol-5-yloxymethanethioic S-acid is sourced from PubChem (CID 174452682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).