2-[4-(thian-4-yl)phenyl]acetonitrile

C13H15NS — CID 84785647

IUPAC2-[4-(thian-4-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C13H15NS/c14-8-5-11-1-3-12(4-2-11)13-6-9-15-10-7-13/h1-4,13H,5-7,9-10H2
InChIKeyMHKURFRUBRLISF-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.36
Rot. Bonds2

About 2-[4-(thian-4-yl)phenyl]acetonitrile

2-[4-(thian-4-yl)phenyl]acetonitrile (PubChem CID 84785647) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[4-(thian-4-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(thian-4-yl)phenyl]acetonitrile
PubChem CID84785647
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-[4-(thian-4-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C13H15NS/c14-8-5-11-1-3-12(4-2-11)13-6-9-15-10-7-13/h1-4,13H,5-7,9-10H2
InChIKeyMHKURFRUBRLISF-UHFFFAOYSA-N
XLogP3.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-piperidin-4-ylphenyl)acetonitrile;hydrochloride
CID 121398834
2-[4-(4-oxocyclohexyl)phenyl]acetonitrile
CID 12945213
2-[2-methoxy-5-(thian-4-yl)phenyl]acetonitrile
CID 117371708
O-[[4-(thian-4-yl)phenyl]methyl]hydroxylamine
CID 117320815
2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile
CID 141283400
4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 115671934
2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
CID 93270558
N-methyl-2-[4-(thian-4-yl)phenyl]ethanamine
CID 115006067
3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
4-phenylthiane
CID 601191
2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile
CID 107131639
4-(4-isocyanatophenyl)thiane
CID 83917538

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(thian-4-yl)phenyl]acetonitrile (CID 84785647) is 2-[4-(thian-4-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(thian-4-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(thian-4-yl)phenyl]acetonitrile is N#CCc1ccc(C2CCSCC2)cc1.
What is the InChIKey of 2-[4-(thian-4-yl)phenyl]acetonitrile?
The InChIKey is MHKURFRUBRLISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c14-8-5-11-1-3-12(4-2-11)13-6-9-15-10-7-13/h1-4,13H,5-7,9-10H2.
What are the key properties of 2-[4-(thian-4-yl)phenyl]acetonitrile?
2-[4-(thian-4-yl)phenyl]acetonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-yl)phenyl]acetonitrile is sourced from PubChem (CID 84785647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).