2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile

C14H11BrN2S2 — CID 3709213

IUPAC2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile
SMILESCSC(SC)=C(Br)C(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H11BrN2S2/c1-18-14(19-2)13(15)12(11(8-16)9-17)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyVTAUVQYANXPMBB-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.78
Rot. Bonds4

About 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile

2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile (PubChem CID 3709213) has the molecular formula C14H11BrN2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile
PubChem CID3709213
Molecular FormulaC14H11BrN2S2
Molecular Weight351.29 g/mol
Exact Mass349.95
IUPAC Name2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile
SMILESCSC(SC)=C(Br)C(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H11BrN2S2/c1-18-14(19-2)13(15)12(11(8-16)9-17)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyVTAUVQYANXPMBB-UHFFFAOYSA-N
XLogP4.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile (CID 3709213) is 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile is CSC(SC)=C(Br)C(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile?
The InChIKey is VTAUVQYANXPMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S2/c1-18-14(19-2)13(15)12(11(8-16)9-17)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile?
2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile has a molecular weight of 351.29 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3,3-bis(methylsulfanyl)-1-phenylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 3709213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).