2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile

C19H14N2S — CID 87786252

IUPAC2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile
SMILESCSCCc1cccc2c1C(=C(C#N)C#N)c1ccccc1-2
InChIInChI=1S/C19H14N2S/c1-22-10-9-13-5-4-8-17-15-6-2-3-7-16(15)19(18(13)17)14(11-20)12-21/h2-8H,9-10H2,1H3
InChIKeyQOGTVDOADYFQRT-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.42
Rot. Bonds3

About 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile

2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile (PubChem CID 87786252) has the molecular formula C19H14N2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile
PubChem CID87786252
Molecular FormulaC19H14N2S
Molecular Weight302.40 g/mol
Exact Mass302.09
IUPAC Name2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile
SMILESCSCCc1cccc2c1C(=C(C#N)C#N)c1ccccc1-2
InChIInChI=1S/C19H14N2S/c1-22-10-9-13-5-4-8-17-15-6-2-3-7-16(15)19(18(13)17)14(11-20)12-21/h2-8H,9-10H2,1H3
InChIKeyQOGTVDOADYFQRT-UHFFFAOYSA-N
XLogP4.42
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile (CID 87786252) is 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile is CSCCc1cccc2c1C(=C(C#N)C#N)c1ccccc1-2.
What is the InChIKey of 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile?
The InChIKey is QOGTVDOADYFQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2S/c1-22-10-9-13-5-4-8-17-15-6-2-3-7-16(15)19(18(13)17)14(11-20)12-21/h2-8H,9-10H2,1H3.
What are the key properties of 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile?
2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 302.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 87786252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).