2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile

C11H13NS3 — CID 117391947

IUPAC2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile
SMILESCSc1cc(CC#N)cc(SC)c1SC
InChIInChI=1S/C11H13NS3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKeyWZKQBVNSZLOGND-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.92
Rot. Bonds4

About 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile

2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile (PubChem CID 117391947) has the molecular formula C11H13NS3 and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile
PubChem CID117391947
Molecular FormulaC11H13NS3
Molecular Weight255.43 g/mol
Exact Mass255.02
IUPAC Name2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile
SMILESCSc1cc(CC#N)cc(SC)c1SC
InChIInChI=1S/C11H13NS3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKeyWZKQBVNSZLOGND-UHFFFAOYSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile (CID 117391947) is 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile is CSc1cc(CC#N)cc(SC)c1SC.
What is the InChIKey of 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile?
The InChIKey is WZKQBVNSZLOGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3.
What are the key properties of 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile?
2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile has a molecular weight of 255.43 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 117391947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).