3-(2,3-dichlorophenyl)butyl thiocyanate

C11H11Cl2NS — CID 112717515

IUPAC3-(2,3-dichlorophenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2NS/c1-8(5-6-15-7-14)9-3-2-4-10(12)11(9)13/h2-4,8H,5-6H2,1H3
InChIKeyAQQCOMTUCNBLBO-UHFFFAOYSA-N
MW260.19 g/mol
LogP4.70
Rot. Bonds4

About 3-(2,3-dichlorophenyl)butyl thiocyanate

3-(2,3-dichlorophenyl)butyl thiocyanate (PubChem CID 112717515) has the molecular formula C11H11Cl2NS and a molecular weight of 260.19 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)butyl thiocyanate
PubChem CID112717515
Molecular FormulaC11H11Cl2NS
Molecular Weight260.19 g/mol
Exact Mass259.00
IUPAC Name3-(2,3-dichlorophenyl)butyl thiocyanate
SMILESCC(CCSC#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2NS/c1-8(5-6-15-7-14)9-3-2-4-10(12)11(9)13/h2-4,8H,5-6H2,1H3
InChIKeyAQQCOMTUCNBLBO-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dichlorophenyl)butanenitrile
CID 83639930
5-(2,3-dichlorophenyl)hexan-2-amine
CID 83924701
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
[(2,3-dichlorophenyl)-isocyanomethyl] thiocyanate
CID 155653310
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048
3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
CID 112717332
5-(2,3-dichlorophenyl)hexane-2,3-diol
CID 83924753
4-[2-(2,3-dichlorophenyl)propyl]pyridine
CID 143835492
3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
CID 112719113
2-(2,3-dichlorophenyl)-2-ethoxyacetonitrile
CID 66071304
6-(2,3-dichlorophenyl)heptane-3,4-diol
CID 83924756
1,2-dichloro-3-pentan-3-ylbenzene
CID 67478357

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)butyl thiocyanate?
The IUPAC name of 3-(2,3-dichlorophenyl)butyl thiocyanate (CID 112717515) is 3-(2,3-dichlorophenyl)butyl thiocyanate.
What is the SMILES notation for 3-(2,3-dichlorophenyl)butyl thiocyanate?
The canonical SMILES for 3-(2,3-dichlorophenyl)butyl thiocyanate is CC(CCSC#N)c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)butyl thiocyanate?
The InChIKey is AQQCOMTUCNBLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NS/c1-8(5-6-15-7-14)9-3-2-4-10(12)11(9)13/h2-4,8H,5-6H2,1H3.
What are the key properties of 3-(2,3-dichlorophenyl)butyl thiocyanate?
3-(2,3-dichlorophenyl)butyl thiocyanate has a molecular weight of 260.19 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)butyl thiocyanate is sourced from PubChem (CID 112717515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).