3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile

C15H11Cl2NS — CID 62780606

IUPAC3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile
SMILESN#CCC(Sc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C15H11Cl2NS/c16-12-6-7-13(17)15(10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14H,8H2
InChIKeyYFOKEXJMHZDUOJ-UHFFFAOYSA-N
MW308.23 g/mol
LogP5.74
Rot. Bonds4

About 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile

3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile (PubChem CID 62780606) has the molecular formula C15H11Cl2NS and a molecular weight of 308.23 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile
PubChem CID62780606
Molecular FormulaC15H11Cl2NS
Molecular Weight308.23 g/mol
Exact Mass307.00
IUPAC Name3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile
SMILESN#CCC(Sc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C15H11Cl2NS/c16-12-6-7-13(17)15(10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14H,8H2
InChIKeyYFOKEXJMHZDUOJ-UHFFFAOYSA-N
XLogP5.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.23
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile?
The IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile (CID 62780606) is 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile?
The canonical SMILES for 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile is N#CCC(Sc1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile?
The InChIKey is YFOKEXJMHZDUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NS/c16-12-6-7-13(17)15(10-12)19-14(8-9-18)11-4-2-1-3-5-11/h1-7,10,14H,8H2.
What are the key properties of 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile?
3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile has a molecular weight of 308.23 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)sulfanyl-3-phenylpropanenitrile is sourced from PubChem (CID 62780606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).