2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile

C18H19NOS — CID 43289963

IUPAC2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
SMILESCC(C)c1ccc(SCCOc2ccccc2C#N)cc1
InChIInChI=1S/C18H19NOS/c1-14(2)15-7-9-17(10-8-15)21-12-11-20-18-6-4-3-5-16(18)13-19/h3-10,14H,11-12H2,1-2H3
InChIKeyJNBYVXSIDRWLQF-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.85
Rot. Bonds6

About 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile

2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile (PubChem CID 43289963) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
PubChem CID43289963
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
SMILESCC(C)c1ccc(SCCOc2ccccc2C#N)cc1
InChIInChI=1S/C18H19NOS/c1-14(2)15-7-9-17(10-8-15)21-12-11-20-18-6-4-3-5-16(18)13-19/h3-10,14H,11-12H2,1-2H3
InChIKeyJNBYVXSIDRWLQF-UHFFFAOYSA-N
XLogP4.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
CID 43213624
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
CID 43174497
2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 63538953
2-[3-(1-phenylethoxy)propoxy]benzonitrile
CID 43289518
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile?
The IUPAC name of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile (CID 43289963) is 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile is CC(C)c1ccc(SCCOc2ccccc2C#N)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile?
The InChIKey is JNBYVXSIDRWLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-14(2)15-7-9-17(10-8-15)21-12-11-20-18-6-4-3-5-16(18)13-19/h3-10,14H,11-12H2,1-2H3.
What are the key properties of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile?
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile has a molecular weight of 297.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 43289963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).