(2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile

C18H12Cl2N2OS — CID 92529222

IUPAC(2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile
SMILESN#C[C@H]1S[C@H](C#N)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N2OS/c19-13-5-1-11(2-6-13)17-15(9-21)24-16(10-22)18(23-17)12-3-7-14(20)8-4-12/h1-8,15-18H/t15-,16-,17-,18+/m1/s1
InChIKeyIHIYKSDCXKJPOG-TVFCKZIOSA-N
MW375.28 g/mol
LogP5.32
Rot. Bonds2

About (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile

(2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile (PubChem CID 92529222) has the molecular formula C18H12Cl2N2OS and a molecular weight of 375.28 g/mol. Its IUPAC name is (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile
PubChem CID92529222
Molecular FormulaC18H12Cl2N2OS
Molecular Weight375.28 g/mol
Exact Mass374.00
IUPAC Name(2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile
SMILESN#C[C@H]1S[C@H](C#N)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N2OS/c19-13-5-1-11(2-6-13)17-15(9-21)24-16(10-22)18(23-17)12-3-7-14(20)8-4-12/h1-8,15-18H/t15-,16-,17-,18+/m1/s1
InChIKeyIHIYKSDCXKJPOG-TVFCKZIOSA-N
XLogP5.32
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.28
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile?
The IUPAC name of (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile (CID 92529222) is (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile.
What is the SMILES notation for (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile?
The canonical SMILES for (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile is N#C[C@H]1S[C@H](C#N)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile?
The InChIKey is IHIYKSDCXKJPOG-TVFCKZIOSA-N. The full InChI is InChI=1S/C18H12Cl2N2OS/c19-13-5-1-11(2-6-13)17-15(9-21)24-16(10-22)18(23-17)12-3-7-14(20)8-4-12/h1-8,15-18H/t15-,16-,17-,18+/m1/s1.
What are the key properties of (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile?
(2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile has a molecular weight of 375.28 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-2,6-bis(4-chlorophenyl)-1,4-oxathiane-3,5-dicarbonitrile is sourced from PubChem (CID 92529222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).