(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile

C22H21NS — CID 67625811

IUPAC(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile
SMILESCC1(C)CC=C(Sc2ccccc2)c2cc(C/C=C/C#N)ccc21
InChIInChI=1S/C22H21NS/c1-22(2)14-13-21(24-18-9-4-3-5-10-18)19-16-17(8-6-7-15-23)11-12-20(19)22/h3-7,9-13,16H,8,14H2,1-2H3/b7-6+
InChIKeyOOAFCGHOMAHNIL-VOTSOKGWSA-N
MW331.48 g/mol
LogP6.12
Rot. Bonds4

About (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile

(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile (PubChem CID 67625811) has the molecular formula C22H21NS and a molecular weight of 331.48 g/mol. Its IUPAC name is (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile
PubChem CID67625811
Molecular FormulaC22H21NS
Molecular Weight331.48 g/mol
Exact Mass331.14
IUPAC Name(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile
SMILESCC1(C)CC=C(Sc2ccccc2)c2cc(C/C=C/C#N)ccc21
InChIInChI=1S/C22H21NS/c1-22(2)14-13-21(24-18-9-4-3-5-10-18)19-16-17(8-6-7-15-23)11-12-20(19)22/h3-7,9-13,16H,8,14H2,1-2H3/b7-6+
InChIKeyOOAFCGHOMAHNIL-VOTSOKGWSA-N
XLogP6.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile?
The IUPAC name of (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile (CID 67625811) is (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile is CC1(C)CC=C(Sc2ccccc2)c2cc(C/C=C/C#N)ccc21.
What is the InChIKey of (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile?
The InChIKey is OOAFCGHOMAHNIL-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H21NS/c1-22(2)14-13-21(24-18-9-4-3-5-10-18)19-16-17(8-6-7-15-23)11-12-20(19)22/h3-7,9-13,16H,8,14H2,1-2H3/b7-6+.
What are the key properties of (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile?
(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile has a molecular weight of 331.48 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile is sourced from PubChem (CID 67625811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).