methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate

C9H8N2O3S3 — CID 2512344

IUPACmethyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(=S)s2)o1
InChIInChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3H,4H2,1H3,(H,10,15)
InChIKeyNQKJCPUZVXUGJR-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.87
Rot. Bonds4

About methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2512344) has the molecular formula C9H8N2O3S3 and a molecular weight of 288.38 g/mol. Its IUPAC name is methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2512344
Molecular FormulaC9H8N2O3S3
Molecular Weight288.38 g/mol
Exact Mass287.97
IUPAC Namemethyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(=S)s2)o1
InChIInChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3H,4H2,1H3,(H,10,15)
InChIKeyNQKJCPUZVXUGJR-UHFFFAOYSA-N
XLogP2.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate (CID 2512344) is methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2n[nH]c(=S)s2)o1.
What is the InChIKey of methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is NQKJCPUZVXUGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3H,4H2,1H3,(H,10,15).
What are the key properties of methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 288.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2512344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).