3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile

C11H11BrClNS — CID 82809085

IUPAC3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
SMILESCC(CCl)CSc1ccc(C#N)cc1Br
InChIInChI=1S/C11H11BrClNS/c1-8(5-13)7-15-11-3-2-9(6-14)4-10(11)12/h2-4,8H,5,7H2,1H3
InChIKeyYELRTTCFHBAGHN-UHFFFAOYSA-N
MW304.64 g/mol
LogP4.29
Rot. Bonds4

About 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile

3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile (PubChem CID 82809085) has the molecular formula C11H11BrClNS and a molecular weight of 304.64 g/mol. Its IUPAC name is 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
PubChem CID82809085
Molecular FormulaC11H11BrClNS
Molecular Weight304.64 g/mol
Exact Mass302.95
IUPAC Name3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
SMILESCC(CCl)CSc1ccc(C#N)cc1Br
InChIInChI=1S/C11H11BrClNS/c1-8(5-13)7-15-11-3-2-9(6-14)4-10(11)12/h2-4,8H,5,7H2,1H3
InChIKeyYELRTTCFHBAGHN-UHFFFAOYSA-N
XLogP4.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.64
LogP ≤ 54.29
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
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
CID 82804886
3-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 82799989
3-bromo-4-(2,5-dimethylphenyl)sulfanylbenzonitrile
CID 82799241
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749358
3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 66103220
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene
CID 129369859

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile?
The IUPAC name of 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile (CID 82809085) is 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile is CC(CCl)CSc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile?
The InChIKey is YELRTTCFHBAGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNS/c1-8(5-13)7-15-11-3-2-9(6-14)4-10(11)12/h2-4,8H,5,7H2,1H3.
What are the key properties of 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile?
3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile has a molecular weight of 304.64 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile is sourced from PubChem (CID 82809085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).