4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile

C13H15NOS — CID 44564584

IUPAC4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile
SMILESCOc1cc(SCC2CCC2)ccc1C#N
InChIInChI=1S/C13H15NOS/c1-15-13-7-12(6-5-11(13)8-14)16-9-10-3-2-4-10/h5-7,10H,2-4,9H2,1H3
InChIKeyVLNPFRWDACXANC-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.46
Rot. Bonds4

About 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile

4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile (PubChem CID 44564584) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile
PubChem CID44564584
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile
SMILESCOc1cc(SCC2CCC2)ccc1C#N
InChIInChI=1S/C13H15NOS/c1-15-13-7-12(6-5-11(13)8-14)16-9-10-3-2-4-10/h5-7,10H,2-4,9H2,1H3
InChIKeyVLNPFRWDACXANC-UHFFFAOYSA-N
XLogP3.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile (CID 44564584) is 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile is COc1cc(SCC2CCC2)ccc1C#N.
What is the InChIKey of 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile?
The InChIKey is VLNPFRWDACXANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-15-13-7-12(6-5-11(13)8-14)16-9-10-3-2-4-10/h5-7,10H,2-4,9H2,1H3.
What are the key properties of 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile?
4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylsulfanyl)-2-methoxybenzonitrile is sourced from PubChem (CID 44564584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).