2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile

C13H17NOS — CID 44564585

IUPAC2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile
SMILESCOc1cc(SCCC(C)C)ccc1C#N
InChIInChI=1S/C13H17NOS/c1-10(2)6-7-16-12-5-4-11(9-14)13(8-12)15-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyXWPLSLIGOKRGBS-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.71
Rot. Bonds5

About 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile

2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile (PubChem CID 44564585) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile
PubChem CID44564585
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile
SMILESCOc1cc(SCCC(C)C)ccc1C#N
InChIInChI=1S/C13H17NOS/c1-10(2)6-7-16-12-5-4-11(9-14)13(8-12)15-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyXWPLSLIGOKRGBS-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile?
The IUPAC name of 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile (CID 44564585) is 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile is COc1cc(SCCC(C)C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile?
The InChIKey is XWPLSLIGOKRGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(2)6-7-16-12-5-4-11(9-14)13(8-12)15-3/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile?
2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile has a molecular weight of 235.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-methylbutylsulfanyl)benzonitrile is sourced from PubChem (CID 44564585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).