(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile

C20H27NOS — CID 11023987

IUPAC(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile
SMILESCC(C)=CCCC(C)(C)C/C=C(\C#N)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NOS/c1-16(2)7-6-13-20(4,5)14-12-19(15-21)23(22)18-10-8-17(3)9-11-18/h7-12H,6,13-14H2,1-5H3/b19-12+/t23-/m0/s1
InChIKeySEILTEVUGJARGC-MKXOMJGDSA-N
MW329.51 g/mol
LogP5.67
Rot. Bonds7

About (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile

(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile (PubChem CID 11023987) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile.

Molecular Properties

Compound Name(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile
PubChem CID11023987
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Name(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile
SMILESCC(C)=CCCC(C)(C)C/C=C(\C#N)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NOS/c1-16(2)7-6-13-20(4,5)14-12-19(15-21)23(22)18-10-8-17(3)9-11-18/h7-12H,6,13-14H2,1-5H3/b19-12+/t23-/m0/s1
InChIKeySEILTEVUGJARGC-MKXOMJGDSA-N
XLogP5.67
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one
CID 11727716
(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine
CID 10047075
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
(3R)-7-methyl-3-(4-methylphenyl)oct-6-en-3-ol
CID 102294157
4,4,8-trimethylnon-7-enal
CID 121006941
1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene
CID 46844454
2,6-dimethyl-2-(3-methylbut-2-enyl)hept-5-enenitrile
CID 89309961
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
CID 177431427
(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
CID 11021773

Frequently Asked Questions

What is the IUPAC name of (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile?
The IUPAC name of (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile (CID 11023987) is (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile.
What is the SMILES notation for (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile?
The canonical SMILES for (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile is CC(C)=CCCC(C)(C)C/C=C(\C#N)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile?
The InChIKey is SEILTEVUGJARGC-MKXOMJGDSA-N. The full InChI is InChI=1S/C20H27NOS/c1-16(2)7-6-13-20(4,5)14-12-19(15-21)23(22)18-10-8-17(3)9-11-18/h7-12H,6,13-14H2,1-5H3/b19-12+/t23-/m0/s1.
What are the key properties of (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile?
(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile has a molecular weight of 329.51 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile is sourced from PubChem (CID 11023987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).