[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate

C12H14BrNS — CID 112717639

IUPAC[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
SMILESCc1c(Br)cccc1CC(C)CSC#N
InChIInChI=1S/C12H14BrNS/c1-9(7-15-8-14)6-11-4-3-5-12(13)10(11)2/h3-5,9H,6-7H2,1-2H3
InChIKeyHURBHSGYXQVEJQ-UHFFFAOYSA-N
MW284.22 g/mol
LogP4.15
Rot. Bonds4

About [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate

[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate (PubChem CID 112717639) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
PubChem CID112717639
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
SMILESCc1c(Br)cccc1CC(C)CSC#N
InChIInChI=1S/C12H14BrNS/c1-9(7-15-8-14)6-11-4-3-5-12(13)10(11)2/h3-5,9H,6-7H2,1-2H3
InChIKeyHURBHSGYXQVEJQ-UHFFFAOYSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112718399
[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520
[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate
CID 112717239
3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one
CID 159765875
1-bromo-2-methyl-3-propylbenzene
CID 143344358
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719666
[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate
CID 112718573
5-(3-bromo-2-methylphenyl)pentan-2-amine
CID 83926001
4-(3-bromo-2-methylphenyl)butane-1,2-diol
CID 83926043
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene
CID 130065350
1-bromo-2-methyl-3-(propoxymethyl)benzene
CID 70271929

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate (CID 112717639) is [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate is Cc1c(Br)cccc1CC(C)CSC#N.
What is the InChIKey of [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate?
The InChIKey is HURBHSGYXQVEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c1-9(7-15-8-14)6-11-4-3-5-12(13)10(11)2/h3-5,9H,6-7H2,1-2H3.
What are the key properties of [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate?
[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate has a molecular weight of 284.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112717639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).