2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile

C17H15N3OS2 — CID 22122906

IUPAC2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile
SMILESCC1=C(Sc2ccc(=S)[nH]n2)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C17H15N3OS2/c1-10-16(23-15-7-6-14(22)19-20-15)12-8-11(9-18)4-5-13(12)21-17(10,2)3/h4-8H,1-3H3,(H,19,22)
InChIKeyZXSKEYAEYIAKCZ-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.71
Rot. Bonds2

About 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile

2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile (PubChem CID 22122906) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile.

Molecular Properties

Compound Name2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile
PubChem CID22122906
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile
SMILESCC1=C(Sc2ccc(=S)[nH]n2)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C17H15N3OS2/c1-10-16(23-15-7-6-14(22)19-20-15)12-8-11(9-18)4-5-13(12)21-17(10,2)3/h4-8H,1-3H3,(H,19,22)
InChIKeyZXSKEYAEYIAKCZ-UHFFFAOYSA-N
XLogP4.71
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile?
The IUPAC name of 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile (CID 22122906) is 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile.
What is the SMILES notation for 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile?
The canonical SMILES for 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile is CC1=C(Sc2ccc(=S)[nH]n2)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile?
The InChIKey is ZXSKEYAEYIAKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-10-16(23-15-7-6-14(22)19-20-15)12-8-11(9-18)4-5-13(12)21-17(10,2)3/h4-8H,1-3H3,(H,19,22).
What are the key properties of 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile?
2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile has a molecular weight of 341.46 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile is sourced from PubChem (CID 22122906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).