2-phenylsulfanylhexanenitrile

C12H15NS — CID 12931935

IUPAC2-phenylsulfanylhexanenitrile
SMILESCCCCC(C#N)Sc1ccccc1
InChIInChI=1S/C12H15NS/c1-2-3-7-12(10-13)14-11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
InChIKeyOLEAYEBIHSZTBY-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.86
Rot. Bonds5

About 2-phenylsulfanylhexanenitrile

2-phenylsulfanylhexanenitrile (PubChem CID 12931935) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2-phenylsulfanylhexanenitrile.

Molecular Properties

Compound Name2-phenylsulfanylhexanenitrile
PubChem CID12931935
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2-phenylsulfanylhexanenitrile
SMILESCCCCC(C#N)Sc1ccccc1
InChIInChI=1S/C12H15NS/c1-2-3-7-12(10-13)14-11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
InChIKeyOLEAYEBIHSZTBY-UHFFFAOYSA-N
XLogP3.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylhexanenitrile?
The IUPAC name of 2-phenylsulfanylhexanenitrile (CID 12931935) is 2-phenylsulfanylhexanenitrile.
What is the SMILES notation for 2-phenylsulfanylhexanenitrile?
The canonical SMILES for 2-phenylsulfanylhexanenitrile is CCCCC(C#N)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylhexanenitrile?
The InChIKey is OLEAYEBIHSZTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-3-7-12(10-13)14-11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3.
What are the key properties of 2-phenylsulfanylhexanenitrile?
2-phenylsulfanylhexanenitrile has a molecular weight of 205.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylhexanenitrile is sourced from PubChem (CID 12931935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).