2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile

C14H19NO2S — CID 44719636

IUPAC2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile
SMILESCCCCSc1c(OC)cc(CC#N)cc1OC
InChIInChI=1S/C14H19NO2S/c1-4-5-8-18-14-12(16-2)9-11(6-7-15)10-13(14)17-3/h9-10H,4-6,8H2,1-3H3
InChIKeyUSQSBZWYAYZNPL-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.66
Rot. Bonds7

About 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile

2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile (PubChem CID 44719636) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile
PubChem CID44719636
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile
SMILESCCCCSc1c(OC)cc(CC#N)cc1OC
InChIInChI=1S/C14H19NO2S/c1-4-5-8-18-14-12(16-2)9-11(6-7-15)10-13(14)17-3/h9-10H,4-6,8H2,1-3H3
InChIKeyUSQSBZWYAYZNPL-UHFFFAOYSA-N
XLogP3.66
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
CID 19838260
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
2-(2,4,6-trimethoxyphenyl)sulfanylacetonitrile
CID 116853829
2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine
CID 165123504
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
CID 139463123

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile (CID 44719636) is 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile is CCCCSc1c(OC)cc(CC#N)cc1OC.
What is the InChIKey of 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile?
The InChIKey is USQSBZWYAYZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-4-5-8-18-14-12(16-2)9-11(6-7-15)10-13(14)17-3/h9-10H,4-6,8H2,1-3H3.
What are the key properties of 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile?
2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile has a molecular weight of 265.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 44719636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).