2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile

C11H10BrClFNS — CID 107537517

IUPAC2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
SMILESCC(CCl)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H10BrClFNS/c1-7(4-13)6-16-9-3-2-8(5-15)10(12)11(9)14/h2-3,7H,4,6H2,1H3
InChIKeyIKRTXGAOLIBHKZ-UHFFFAOYSA-N
MW322.63 g/mol
LogP4.43
Rot. Bonds4

About 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile

2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile (PubChem CID 107537517) has the molecular formula C11H10BrClFNS and a molecular weight of 322.63 g/mol. Its IUPAC name is 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
PubChem CID107537517
Molecular FormulaC11H10BrClFNS
Molecular Weight322.63 g/mol
Exact Mass320.94
IUPAC Name2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
SMILESCC(CCl)CSc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H10BrClFNS/c1-7(4-13)6-16-9-3-2-8(5-15)10(12)11(9)14/h2-3,7H,4,6H2,1H3
InChIKeyIKRTXGAOLIBHKZ-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 54.43
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-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
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
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
CID 107536945
3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
CID 82809085
methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536890
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66103565
[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752093
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile (CID 107537517) is 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile is CC(CCl)CSc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile?
The InChIKey is IKRTXGAOLIBHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFNS/c1-7(4-13)6-16-9-3-2-8(5-15)10(12)11(9)14/h2-3,7H,4,6H2,1H3.
What are the key properties of 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile?
2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile has a molecular weight of 322.63 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile is sourced from PubChem (CID 107537517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).