2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile

C10H7N3S — CID 14322320

IUPAC2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile
SMILESN#CCc1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C10H7N3S/c11-6-5-9-7-3-1-2-4-8(7)10(14)13-12-9/h1-4H,5H2,(H,13,14)
InChIKeyAWPPFPSVIDLBST-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.36
Rot. Bonds1

About 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile

2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile (PubChem CID 14322320) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile
PubChem CID14322320
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile
SMILESN#CCc1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C10H7N3S/c11-6-5-9-7-3-1-2-4-8(7)10(14)13-12-9/h1-4H,5H2,(H,13,14)
InChIKeyAWPPFPSVIDLBST-UHFFFAOYSA-N
XLogP2.36
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile (CID 14322320) is 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile is N#CCc1n[nH]c(=S)c2ccccc12.
What is the InChIKey of 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile?
The InChIKey is AWPPFPSVIDLBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c11-6-5-9-7-3-1-2-4-8(7)10(14)13-12-9/h1-4H,5H2,(H,13,14).
What are the key properties of 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile?
2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile has a molecular weight of 201.25 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylidene-3H-phthalazin-1-yl)acetonitrile is sourced from PubChem (CID 14322320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).