4-butylsulfanyl-2-methoxybenzonitrile

C12H15NOS — CID 44564582

IUPAC4-butylsulfanyl-2-methoxybenzonitrile
SMILESCCCCSc1ccc(C#N)c(OC)c1
InChIInChI=1S/C12H15NOS/c1-3-4-7-15-11-6-5-10(9-13)12(8-11)14-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRUUKMZBJVWOJEZ-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.46
Rot. Bonds5

About 4-butylsulfanyl-2-methoxybenzonitrile

4-butylsulfanyl-2-methoxybenzonitrile (PubChem CID 44564582) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-butylsulfanyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-butylsulfanyl-2-methoxybenzonitrile
PubChem CID44564582
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-butylsulfanyl-2-methoxybenzonitrile
SMILESCCCCSc1ccc(C#N)c(OC)c1
InChIInChI=1S/C12H15NOS/c1-3-4-7-15-11-6-5-10(9-13)12(8-11)14-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRUUKMZBJVWOJEZ-UHFFFAOYSA-N
XLogP3.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-methoxybenzonitrile?
The IUPAC name of 4-butylsulfanyl-2-methoxybenzonitrile (CID 44564582) is 4-butylsulfanyl-2-methoxybenzonitrile.
What is the SMILES notation for 4-butylsulfanyl-2-methoxybenzonitrile?
The canonical SMILES for 4-butylsulfanyl-2-methoxybenzonitrile is CCCCSc1ccc(C#N)c(OC)c1.
What is the InChIKey of 4-butylsulfanyl-2-methoxybenzonitrile?
The InChIKey is RUUKMZBJVWOJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-4-7-15-11-6-5-10(9-13)12(8-11)14-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-butylsulfanyl-2-methoxybenzonitrile?
4-butylsulfanyl-2-methoxybenzonitrile has a molecular weight of 221.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-methoxybenzonitrile is sourced from PubChem (CID 44564582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).