3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate

C12H13Cl2NOS — CID 112719473

IUPAC3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate
SMILESCCOc1c(Cl)cc(Cl)cc1CCCSC#N
InChIInChI=1S/C12H13Cl2NOS/c1-2-16-12-9(4-3-5-17-8-15)6-10(13)7-11(12)14/h6-7H,2-5H2,1H3
InChIKeyXRJWTBMYPOMLCH-UHFFFAOYSA-N
MW290.22 g/mol
LogP4.54
Rot. Bonds6

About 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate

3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate (PubChem CID 112719473) has the molecular formula C12H13Cl2NOS and a molecular weight of 290.22 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate
PubChem CID112719473
Molecular FormulaC12H13Cl2NOS
Molecular Weight290.22 g/mol
Exact Mass289.01
IUPAC Name3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate
SMILESCCOc1c(Cl)cc(Cl)cc1CCCSC#N
InChIInChI=1S/C12H13Cl2NOS/c1-2-16-12-9(4-3-5-17-8-15)6-10(13)7-11(12)14/h6-7H,2-5H2,1H3
InChIKeyXRJWTBMYPOMLCH-UHFFFAOYSA-N
XLogP4.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
CID 112719246
3-(4-ethoxy-2,3-dimethylphenyl)propyl thiocyanate
CID 112719350
1-[3-(3,5-dichloro-2-ethoxyphenyl)propyl]-4-methylpiperazine
CID 170863805
3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
CID 112719690
2-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]propane-1,3-diamine
CID 83941186
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717180
4-[2-(3,5-dichloro-2-ethoxyphenyl)ethyl]-1-methyltriazole
CID 112719478
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17209034
1,5-dichloro-2-ethoxy-3-(2-methylbut-3-enyl)benzene
CID 83941256
2-(3,5-dichloro-2-nonoxyphenyl)ethanamine
CID 63421467
1,5-dichloro-3-(chloromethyl)-2-(3-ethoxypropoxy)benzene
CID 65175655

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate?
The IUPAC name of 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate (CID 112719473) is 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate?
The canonical SMILES for 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate is CCOc1c(Cl)cc(Cl)cc1CCCSC#N.
What is the InChIKey of 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate?
The InChIKey is XRJWTBMYPOMLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NOS/c1-2-16-12-9(4-3-5-17-8-15)6-10(13)7-11(12)14/h6-7H,2-5H2,1H3.
What are the key properties of 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate?
3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate has a molecular weight of 290.22 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate is sourced from PubChem (CID 112719473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).