[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate

C11H11Cl2NS — CID 112718520

IUPAC[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
SMILESCC(CSC#N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H11Cl2NS/c1-8(6-15-7-14)4-9-5-10(12)2-3-11(9)13/h2-3,5,8H,4,6H2,1H3
InChIKeyWMDFCLLTLXAQCC-UHFFFAOYSA-N
MW260.19 g/mol
LogP4.39
Rot. Bonds4

About [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate

[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate (PubChem CID 112718520) has the molecular formula C11H11Cl2NS and a molecular weight of 260.19 g/mol. Its IUPAC name is [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
PubChem CID112718520
Molecular FormulaC11H11Cl2NS
Molecular Weight260.19 g/mol
Exact Mass259.00
IUPAC Name[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
SMILESCC(CSC#N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H11Cl2NS/c1-8(6-15-7-14)4-9-5-10(12)2-3-11(9)13/h2-3,5,8H,4,6H2,1H3
InChIKeyWMDFCLLTLXAQCC-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 54.39
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-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate
CID 112718573
1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
3-(2,5-dichlorophenyl)-N,2-dimethylpropan-1-amine
CID 64664114
1,4-dichloro-2-(2-methylpent-3-ynyl)benzene
CID 83931386
[(1S)-2-(2,5-dichlorophenyl)-1-phenylethyl] thiocyanate
CID 2303123
1,4-dichloro-2-(2-methylhexyl)benzene
CID 174519359
4-(2,5-dichlorophenyl)-3-methylbutan-2-amine
CID 65316880
2-(2,5-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 65321175
3-(2,5-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 64666245
5-(2,5-dichlorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 65316021
1-(2,5-dichlorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65321733
2-[(2,5-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 65318187

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate (CID 112718520) is [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate is CC(CSC#N)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate?
The InChIKey is WMDFCLLTLXAQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NS/c1-8(6-15-7-14)4-9-5-10(12)2-3-11(9)13/h2-3,5,8H,4,6H2,1H3.
What are the key properties of [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate?
[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate has a molecular weight of 260.19 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112718520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).