4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile

C19H14N2OS — CID 122212230

IUPAC4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C#N)cc3)S2)cc1
InChIInChI=1S/C19H14N2OS/c20-11-13-1-5-15(6-2-13)18-9-17(22)10-19(23-18)16-7-3-14(12-21)4-8-16/h1-8,18-19H,9-10H2/t18-,19-/m0/s1
InChIKeyXAXYOOSQCWOJJD-OALUTQOASA-N
MW318.40 g/mol
LogP4.31
Rot. Bonds2

About 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile

4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile (PubChem CID 122212230) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile
PubChem CID122212230
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC Name4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C#N)cc3)S2)cc1
InChIInChI=1S/C19H14N2OS/c20-11-13-1-5-15(6-2-13)18-9-17(22)10-19(23-18)16-7-3-14(12-21)4-8-16/h1-8,18-19H,9-10H2/t18-,19-/m0/s1
InChIKeyXAXYOOSQCWOJJD-OALUTQOASA-N
XLogP4.31
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
CID 763702
ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
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potassium 4-cyclopropylbenzonitrile
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azane;benzene-1,4-dicarbonitrile
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4-[(1S)-2-hydroxy-4-oxocyclohex-2-en-1-yl]benzonitrile
CID 7075744
2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
CID 151580211
4-[4-(3-oxocyclopentyl)oxyphenyl]benzonitrile
CID 79639113
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
4-(2-aminocyclopentyl)benzonitrile
CID 69112684
4-cyclopenta-2,4-dien-1-ylbenzonitrile
CID 101062638
4-[2-(4-oxocyclohexyl)ethyl]benzonitrile
CID 19739318
4-[(1S,5S,6S)-4-oxo-1-phenyl-6-bicyclo[3.1.0]hexanyl]benzonitrile
CID 101001916

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile (CID 122212230) is 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile is N#Cc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C#N)cc3)S2)cc1.
What is the InChIKey of 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile?
The InChIKey is XAXYOOSQCWOJJD-OALUTQOASA-N. The full InChI is InChI=1S/C19H14N2OS/c20-11-13-1-5-15(6-2-13)18-9-17(22)10-19(23-18)16-7-3-14(12-21)4-8-16/h1-8,18-19H,9-10H2/t18-,19-/m0/s1.
What are the key properties of 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile?
4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile has a molecular weight of 318.40 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile is sourced from PubChem (CID 122212230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).