[(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide

C9H8N2O2S2 — CID 134891504

IUPAC[(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)SCc1cc(C=O)co1
InChIInChI=1S/C9H8N2O2S2/c1-14-9(11-6-10)15-5-8-2-7(3-12)4-13-8/h2-4H,5H2,1H3/b11-9+
InChIKeyFDSXSRYZPDCPQI-PKNBQFBNSA-N
MW240.31 g/mol
LogP2.53
Rot. Bonds3

About [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide

[(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide (PubChem CID 134891504) has the molecular formula C9H8N2O2S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide.

Molecular Properties

Compound Name[(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide
PubChem CID134891504
Molecular FormulaC9H8N2O2S2
Molecular Weight240.31 g/mol
Exact Mass240.00
IUPAC Name[(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)SCc1cc(C=O)co1
InChIInChI=1S/C9H8N2O2S2/c1-14-9(11-6-10)15-5-8-2-7(3-12)4-13-8/h2-4H,5H2,1H3/b11-9+
InChIKeyFDSXSRYZPDCPQI-PKNBQFBNSA-N
XLogP2.53
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide?
The IUPAC name of [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide (CID 134891504) is [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide.
What is the SMILES notation for [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide?
The canonical SMILES for [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide is CS/C(=N\C#N)SCc1cc(C=O)co1.
What is the InChIKey of [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide?
The InChIKey is FDSXSRYZPDCPQI-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H8N2O2S2/c1-14-9(11-6-10)15-5-8-2-7(3-12)4-13-8/h2-4H,5H2,1H3/b11-9+.
What are the key properties of [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide?
[(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide has a molecular weight of 240.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-formylfuran-2-yl)methylsulfanyl-methylsulfanylmethylidene]cyanamide is sourced from PubChem (CID 134891504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).