4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile

C14H10ClNOS — CID 66844095

IUPAC4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile
SMILESCSc1ccc(Oc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C14H10ClNOS/c1-18-14-7-6-12(8-13(14)15)17-11-4-2-10(9-16)3-5-11/h2-8H,1H3
InChIKeyULXLFAXSVOXAMU-UHFFFAOYSA-N
MW275.76 g/mol
LogP4.73
Rot. Bonds3

About 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile

4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile (PubChem CID 66844095) has the molecular formula C14H10ClNOS and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile
PubChem CID66844095
Molecular FormulaC14H10ClNOS
Molecular Weight275.76 g/mol
Exact Mass275.02
IUPAC Name4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile
SMILESCSc1ccc(Oc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C14H10ClNOS/c1-18-14-7-6-12(8-13(14)15)17-11-4-2-10(9-16)3-5-11/h2-8H,1H3
InChIKeyULXLFAXSVOXAMU-UHFFFAOYSA-N
XLogP4.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
4-(4-chloro-3-iodophenoxy)benzonitrile
CID 59601645
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-(3-fluoro-4-methylphenoxy)benzonitrile
CID 107169205
4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 140975826
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334432
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile?
The IUPAC name of 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile (CID 66844095) is 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile.
What is the SMILES notation for 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile?
The canonical SMILES for 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile is CSc1ccc(Oc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile?
The InChIKey is ULXLFAXSVOXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS/c1-18-14-7-6-12(8-13(14)15)17-11-4-2-10(9-16)3-5-11/h2-8H,1H3.
What are the key properties of 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile?
4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile has a molecular weight of 275.76 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylsulfanylphenoxy)benzonitrile is sourced from PubChem (CID 66844095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).