2-butoxy-4-methylsulfanyloxybenzonitrile

C12H15NO2S — CID 143156501

IUPAC2-butoxy-4-methylsulfanyloxybenzonitrile
SMILESCCCCOc1cc(OSC)ccc1C#N
InChIInChI=1S/C12H15NO2S/c1-3-4-7-14-12-8-11(15-16-2)6-5-10(12)9-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJHFPAODMALZGOF-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.39
Rot. Bonds6

About 2-butoxy-4-methylsulfanyloxybenzonitrile

2-butoxy-4-methylsulfanyloxybenzonitrile (PubChem CID 143156501) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-butoxy-4-methylsulfanyloxybenzonitrile.

Molecular Properties

Compound Name2-butoxy-4-methylsulfanyloxybenzonitrile
PubChem CID143156501
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-butoxy-4-methylsulfanyloxybenzonitrile
SMILESCCCCOc1cc(OSC)ccc1C#N
InChIInChI=1S/C12H15NO2S/c1-3-4-7-14-12-8-11(15-16-2)6-5-10(12)9-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJHFPAODMALZGOF-UHFFFAOYSA-N
XLogP3.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxynaphthalene-2,7-dicarbonitrile
CID 23118700
4-chloro-2-pentoxybenzonitrile
CID 63094612
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
CID 102327271
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile
CID 170603623
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-methylsulfanyloxybenzonitrile?
The IUPAC name of 2-butoxy-4-methylsulfanyloxybenzonitrile (CID 143156501) is 2-butoxy-4-methylsulfanyloxybenzonitrile.
What is the SMILES notation for 2-butoxy-4-methylsulfanyloxybenzonitrile?
The canonical SMILES for 2-butoxy-4-methylsulfanyloxybenzonitrile is CCCCOc1cc(OSC)ccc1C#N.
What is the InChIKey of 2-butoxy-4-methylsulfanyloxybenzonitrile?
The InChIKey is JHFPAODMALZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-4-7-14-12-8-11(15-16-2)6-5-10(12)9-13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-butoxy-4-methylsulfanyloxybenzonitrile?
2-butoxy-4-methylsulfanyloxybenzonitrile has a molecular weight of 237.32 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-methylsulfanyloxybenzonitrile is sourced from PubChem (CID 143156501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).