3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile

C11H11NS2 — CID 2807362

IUPAC3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile
SMILESCSC(SC)=C(C#N)c1ccccc1
InChIInChI=1S/C11H11NS2/c1-13-11(14-2)10(8-12)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyRZAGRLQAPVTYSB-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.60
Rot. Bonds3

About 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile

3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile (PubChem CID 2807362) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile
PubChem CID2807362
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile
SMILESCSC(SC)=C(C#N)c1ccccc1
InChIInChI=1S/C11H11NS2/c1-13-11(14-2)10(8-12)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyRZAGRLQAPVTYSB-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile (CID 2807362) is 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile is CSC(SC)=C(C#N)c1ccccc1.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile?
The InChIKey is RZAGRLQAPVTYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-13-11(14-2)10(8-12)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile?
3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile has a molecular weight of 221.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 2807362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).