carboxysulfanylformic acid;1H-imidazole

C5H6N2O4S — CID 174956051

IUPACcarboxysulfanylformic acid;1H-imidazole
SMILESO=C(O)SC(=O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.C2H2O4S/c1-2-5-3-4-1;3-1(4)7-2(5)6/h1-3H,(H,4,5);(H,3,4)(H,5,6)
InChIKeyKMKNGLDAOUBILY-UHFFFAOYSA-N
MW190.18 g/mol
LogP1.49
Rot. Bonds

About carboxysulfanylformic acid;1H-imidazole

carboxysulfanylformic acid;1H-imidazole (PubChem CID 174956051) has the molecular formula C5H6N2O4S and a molecular weight of 190.18 g/mol. Its IUPAC name is carboxysulfanylformic acid;1H-imidazole.

Molecular Properties

Compound Namecarboxysulfanylformic acid;1H-imidazole
PubChem CID174956051
Molecular FormulaC5H6N2O4S
Molecular Weight190.18 g/mol
Exact Mass190.00
IUPAC Namecarboxysulfanylformic acid;1H-imidazole
SMILESO=C(O)SC(=O)O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.C2H2O4S/c1-2-5-3-4-1;3-1(4)7-2(5)6/h1-3H,(H,4,5);(H,3,4)(H,5,6)
InChIKeyKMKNGLDAOUBILY-UHFFFAOYSA-N
XLogP1.49
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxysulfanylformic acid;1H-imidazole?
The IUPAC name of carboxysulfanylformic acid;1H-imidazole (CID 174956051) is carboxysulfanylformic acid;1H-imidazole.
What is the SMILES notation for carboxysulfanylformic acid;1H-imidazole?
The canonical SMILES for carboxysulfanylformic acid;1H-imidazole is O=C(O)SC(=O)O.c1c[nH]cn1.
What is the InChIKey of carboxysulfanylformic acid;1H-imidazole?
The InChIKey is KMKNGLDAOUBILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2H2O4S/c1-2-5-3-4-1;3-1(4)7-2(5)6/h1-3H,(H,4,5);(H,3,4)(H,5,6).
What are the key properties of carboxysulfanylformic acid;1H-imidazole?
carboxysulfanylformic acid;1H-imidazole has a molecular weight of 190.18 g/mol, XLogP of 1.49, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxysulfanylformic acid;1H-imidazole is sourced from PubChem (CID 174956051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).