3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate

C12H14ClNO2S — CID 112719690

IUPAC3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
SMILESCOc1cc(Cl)c(CCCSC#N)cc1OC
InChIInChI=1S/C12H14ClNO2S/c1-15-11-6-9(4-3-5-17-8-14)10(13)7-12(11)16-2/h6-7H,3-5H2,1-2H3
InChIKeyBJVMGCFELBJSAW-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.50
Rot. Bonds6

About 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate

3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate (PubChem CID 112719690) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
PubChem CID112719690
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
SMILESCOc1cc(Cl)c(CCCSC#N)cc1OC
InChIInChI=1S/C12H14ClNO2S/c1-15-11-6-9(4-3-5-17-8-14)10(13)7-12(11)16-2/h6-7H,3-5H2,1-2H3
InChIKeyBJVMGCFELBJSAW-UHFFFAOYSA-N
XLogP3.50
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hydroxy-3-methoxyphenyl)propyl thiocyanate
CID 112718411
3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl thiocyanate
CID 112717086
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
CID 112719246
3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate
CID 112719473
4-(2-chloro-4,5-dimethoxyphenyl)-N-ethylbutan-1-amine
CID 65305689
4-(2-chloro-4,5-dimethoxyphenyl)-N-(2-methoxyethyl)butan-1-amine
CID 65305744
5-chloro-4-(3-hydroxypropyl)-2-methoxyphenol
CID 117308657
3-[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-1-ol
CID 117429960
3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate
CID 112719350
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814
4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)butan-1-amine
CID 117479607
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719666

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate?
The IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate (CID 112719690) is 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate?
The canonical SMILES for 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate is COc1cc(Cl)c(CCCSC#N)cc1OC.
What is the InChIKey of 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate?
The InChIKey is BJVMGCFELBJSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-15-11-6-9(4-3-5-17-8-14)10(13)7-12(11)16-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate?
3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate has a molecular weight of 271.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate is sourced from PubChem (CID 112719690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).