formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione

C10H12N4O4S4 — CID 162147195

IUPACformyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione
SMILESCC(=O)OC=O.Cc1n[nH]c(=S)s1.Cc1nn(C=O)c(=S)s1
InChIInChI=1S/C4H4N2OS2.C3H4N2S2.C3H4O3/c1-3-5-6(2-7)4(8)9-3;1-2-4-5-3(6)7-2;1-3(5)6-2-4/h2H,1H3;1H3,(H,5,6);2H,1H3
InChIKeyZKSFXRRKEWPGKQ-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.24
Rot. Bonds2

About formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione

formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 162147195) has the molecular formula C10H12N4O4S4 and a molecular weight of 380.50 g/mol. Its IUPAC name is formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Nameformyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID162147195
Molecular FormulaC10H12N4O4S4
Molecular Weight380.50 g/mol
Exact Mass379.97
IUPAC Nameformyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione
SMILESCC(=O)OC=O.Cc1n[nH]c(=S)s1.Cc1nn(C=O)c(=S)s1
InChIInChI=1S/C4H4N2OS2.C3H4N2S2.C3H4O3/c1-3-5-6(2-7)4(8)9-3;1-2-4-5-3(6)7-2;1-3(5)6-2-4/h2H,1H3;1H3,(H,5,6);2H,1H3
InChIKeyZKSFXRRKEWPGKQ-UHFFFAOYSA-N
XLogP2.24
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione (CID 162147195) is formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione is CC(=O)OC=O.Cc1n[nH]c(=S)s1.Cc1nn(C=O)c(=S)s1.
What is the InChIKey of formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZKSFXRRKEWPGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS2.C3H4N2S2.C3H4O3/c1-3-5-6(2-7)4(8)9-3;1-2-4-5-3(6)7-2;1-3(5)6-2-4/h2H,1H3;1H3,(H,5,6);2H,1H3.
What are the key properties of formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione?
formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 380.50 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formyl acetate;5-methyl-2-sulfanylidene-1,3,4-thiadiazole-3-carbaldehyde;5-methyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 162147195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).