2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile

C16H13F2NOS — CID 43290124

IUPAC2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NOS/c17-14-7-6-13(10-15(14)18)21-9-3-8-20-16-5-2-1-4-12(16)11-19/h1-2,4-7,10H,3,8-9H2
InChIKeyXCNGTVGEAWYYKJ-UHFFFAOYSA-N
MW305.35 g/mol
LogP4.40
Rot. Bonds6

About 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile

2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile (PubChem CID 43290124) has the molecular formula C16H13F2NOS and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
PubChem CID43290124
Molecular FormulaC16H13F2NOS
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NOS/c17-14-7-6-13(10-15(14)18)21-9-3-8-20-16-5-2-1-4-12(16)11-19/h1-2,4-7,10H,3,8-9H2
InChIKeyXCNGTVGEAWYYKJ-UHFFFAOYSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.40
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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Related Compounds

2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
CID 43213624
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 63538953
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
CID 63696759
2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile
CID 62785228
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
CID 43289963
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62269087

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile (CID 43290124) is 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile is N#Cc1ccccc1OCCCSc1ccc(F)c(F)c1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile?
The InChIKey is XCNGTVGEAWYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NOS/c17-14-7-6-13(10-15(14)18)21-9-3-8-20-16-5-2-1-4-12(16)11-19/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile?
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile has a molecular weight of 305.35 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 43290124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).