2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile

C20H20N2OS — CID 176626070

IUPAC2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile
SMILESCC(C)c1ccc(S(=O)c2cc(C#N)c(C(C)C)c(C#N)c2)cc1
InChIInChI=1S/C20H20N2OS/c1-13(2)15-5-7-18(8-6-15)24(23)19-9-16(11-21)20(14(3)4)17(10-19)12-22/h5-10,13-14H,1-4H3
InChIKeySUKSGMRGPXDBGA-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.84
Rot. Bonds4

About 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile

2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile (PubChem CID 176626070) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile
PubChem CID176626070
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile
SMILESCC(C)c1ccc(S(=O)c2cc(C#N)c(C(C)C)c(C#N)c2)cc1
InChIInChI=1S/C20H20N2OS/c1-13(2)15-5-7-18(8-6-15)24(23)19-9-16(11-21)20(14(3)4)17(10-19)12-22/h5-10,13-14H,1-4H3
InChIKeySUKSGMRGPXDBGA-UHFFFAOYSA-N
XLogP4.84
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile (CID 176626070) is 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile is CC(C)c1ccc(S(=O)c2cc(C#N)c(C(C)C)c(C#N)c2)cc1.
What is the InChIKey of 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile?
The InChIKey is SUKSGMRGPXDBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-13(2)15-5-7-18(8-6-15)24(23)19-9-16(11-21)20(14(3)4)17(10-19)12-22/h5-10,13-14H,1-4H3.
What are the key properties of 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile?
2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile has a molecular weight of 336.46 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfinylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 176626070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).