(Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C20H21NS — CID 134101387

IUPAC(Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2ccccc2SC(C)(C)C)cc1
InChIInChI=1S/C20H21NS/c1-15-9-11-16(12-10-15)18(14-21)13-17-7-5-6-8-19(17)22-20(2,3)4/h5-13H,1-4H3/b18-13+
InChIKeyKGVYDYHFRLMVOF-QGOAFFKASA-N
MW307.46 g/mol
LogP5.95
Rot. Bonds3

About (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 134101387) has the molecular formula C20H21NS and a molecular weight of 307.46 g/mol. Its IUPAC name is (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID134101387
Molecular FormulaC20H21NS
Molecular Weight307.46 g/mol
Exact Mass307.14
IUPAC Name(Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2ccccc2SC(C)(C)C)cc1
InChIInChI=1S/C20H21NS/c1-15-9-11-16(12-10-15)18(14-21)13-17-7-5-6-8-19(17)22-20(2,3)4/h5-13H,1-4H3/b18-13+
InChIKeyKGVYDYHFRLMVOF-QGOAFFKASA-N
XLogP5.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
(Z)-2-(4-methylphenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 124652517
(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374759
(Z)-3-(2-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 177424330
(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
CID 170872977
(E)-3-(2-tert-butylsulfanylphenyl)-2-methyl-1-phenylprop-2-en-1-ol
CID 10892349
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 6518134
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375135
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
(E)-3-(2-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370326

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 134101387) is (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/c2ccccc2SC(C)(C)C)cc1.
What is the InChIKey of (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is KGVYDYHFRLMVOF-QGOAFFKASA-N. The full InChI is InChI=1S/C20H21NS/c1-15-9-11-16(12-10-15)18(14-21)13-17-7-5-6-8-19(17)22-20(2,3)4/h5-13H,1-4H3/b18-13+.
What are the key properties of (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 307.46 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 134101387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).