3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate

C16H22ClNOS — CID 112719181

IUPAC3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(C)CCSC#N
InChIInChI=1S/C16H22ClNOS/c1-5-7-19-14-9-12(3)16(17)13(4)15(14)11(2)6-8-20-10-18/h9,11H,5-8H2,1-4H3
InChIKeyRRGOKVGWNYJMNV-UHFFFAOYSA-N
MW311.88 g/mol
LogP5.45
Rot. Bonds7

About 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate (PubChem CID 112719181) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
PubChem CID112719181
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(C)CCSC#N
InChIInChI=1S/C16H22ClNOS/c1-5-7-19-14-9-12(3)16(17)13(4)15(14)11(2)6-8-20-10-18/h9,11H,5-8H2,1-4H3
InChIKeyRRGOKVGWNYJMNV-UHFFFAOYSA-N
XLogP5.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.88
LogP ≤ 55.45
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-(2,3,6-trimethyl-4-propoxyphenyl)butyl thiocyanate
CID 112719322
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
CID 112719427
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
CID 83938004
4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
CID 83937909
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
CID 112718719
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butan-2-amine
CID 170890034

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate?
The IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate (CID 112719181) is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate?
The canonical SMILES for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate is CCCOc1cc(C)c(Cl)c(C)c1C(C)CCSC#N.
What is the InChIKey of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate?
The InChIKey is RRGOKVGWNYJMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-5-7-19-14-9-12(3)16(17)13(4)15(14)11(2)6-8-20-10-18/h9,11H,5-8H2,1-4H3.
What are the key properties of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate?
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate has a molecular weight of 311.88 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate is sourced from PubChem (CID 112719181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).