3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile

C14H19NO2S — CID 103568381

IUPAC3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile
SMILESCOc1cc(C#N)cc(OCCC(C)CCS)c1
InChIInChI=1S/C14H19NO2S/c1-11(4-6-18)3-5-17-14-8-12(10-15)7-13(9-14)16-2/h7-9,11,18H,3-6H2,1-2H3
InChIKeyYWLIPCQWRIQAPU-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.29
Rot. Bonds7

About 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile

3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile (PubChem CID 103568381) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile
PubChem CID103568381
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile
SMILESCOc1cc(C#N)cc(OCCC(C)CCS)c1
InChIInChI=1S/C14H19NO2S/c1-11(4-6-18)3-5-17-14-8-12(10-15)7-13(9-14)16-2/h7-9,11,18H,3-6H2,1-2H3
InChIKeyYWLIPCQWRIQAPU-UHFFFAOYSA-N
XLogP3.29
TPSA42.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
3-(6-hydroxyhexoxy)-5-methoxybenzonitrile
CID 103577964
3-methoxy-5-pent-4-ynoxybenzonitrile
CID 103567166
5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
CID 107727257
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
2-(3,5-dimethoxyphenoxy)ethanethiol;ethane
CID 144886217
2-(3-cyano-5-methoxyphenoxy)ethanesulfonamide
CID 103568365
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile?
The IUPAC name of 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile (CID 103568381) is 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile.
What is the SMILES notation for 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile?
The canonical SMILES for 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile is COc1cc(C#N)cc(OCCC(C)CCS)c1.
What is the InChIKey of 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile?
The InChIKey is YWLIPCQWRIQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11(4-6-18)3-5-17-14-8-12(10-15)7-13(9-14)16-2/h7-9,11,18H,3-6H2,1-2H3.
What are the key properties of 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile?
3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile has a molecular weight of 265.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile is sourced from PubChem (CID 103568381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).