2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile

C10H8BrClFNS — CID 107537520

IUPAC2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
SMILESCC(CCl)Sc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C10H8BrClFNS/c1-6(4-12)15-8-3-2-7(5-14)9(11)10(8)13/h2-3,6H,4H2,1H3
InChIKeyCPJDQDBVCXDQFV-UHFFFAOYSA-N
MW308.60 g/mol
LogP4.18
Rot. Bonds3

About 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile

2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile (PubChem CID 107537520) has the molecular formula C10H8BrClFNS and a molecular weight of 308.60 g/mol. Its IUPAC name is 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
PubChem CID107537520
Molecular FormulaC10H8BrClFNS
Molecular Weight308.60 g/mol
Exact Mass306.92
IUPAC Name2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
SMILESCC(CCl)Sc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C10H8BrClFNS/c1-6(4-12)15-8-3-2-7(5-14)9(11)10(8)13/h2-3,6H,4H2,1H3
InChIKeyCPJDQDBVCXDQFV-UHFFFAOYSA-N
XLogP4.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
CID 107537517
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
CID 107536945
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 107535760
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233627
methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536890
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile
CID 107536878
2-bromo-3-fluoro-4-[(2R)-2-hydroxypropoxy]benzonitrile
CID 156855931
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile (CID 107537520) is 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile is CC(CCl)Sc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile?
The InChIKey is CPJDQDBVCXDQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFNS/c1-6(4-12)15-8-3-2-7(5-14)9(11)10(8)13/h2-3,6H,4H2,1H3.
What are the key properties of 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile?
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile has a molecular weight of 308.60 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile is sourced from PubChem (CID 107537520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).