3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate

C17H24ClNOS — CID 112719427

IUPAC3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(CC)CCSC#N
InChIInChI=1S/C17H24ClNOS/c1-5-8-20-17-12(3)10-15(18)13(4)16(17)14(6-2)7-9-21-11-19/h10,14H,5-9H2,1-4H3
InChIKeyVGRAJEWARIHBGD-UHFFFAOYSA-N
MW325.91 g/mol
LogP5.84
Rot. Bonds8

About 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate

3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate (PubChem CID 112719427) has the molecular formula C17H24ClNOS and a molecular weight of 325.91 g/mol. Its IUPAC name is 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate.

Molecular Properties

Compound Name3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
PubChem CID112719427
Molecular FormulaC17H24ClNOS
Molecular Weight325.91 g/mol
Exact Mass325.13
IUPAC Name3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(CC)CCSC#N
InChIInChI=1S/C17H24ClNOS/c1-5-8-20-17-12(3)10-15(18)13(4)16(17)14(6-2)7-9-21-11-19/h10,14H,5-9H2,1-4H3
InChIKeyVGRAJEWARIHBGD-UHFFFAOYSA-N
XLogP5.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.91
LogP ≤ 55.84
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

2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
CID 83940779
3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
CID 112719312
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172
3-(2,3,6-trimethyl-4-propoxyphenyl)butyl thiocyanate
CID 112719322
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine
CID 83940695
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
CID 112719181
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83940722
3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
CID 112719526
3-(2-methoxy-6-methylphenyl)pentyl thiocyanate
CID 112717425
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
CID 83940459
1-chloro-4-ethoxy-2,5-dimethyl-3-[(Z)-oct-5-en-3-yl]benzene
CID 83940652
1-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-N-methylmethanamine
CID 82552354

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate?
The IUPAC name of 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate (CID 112719427) is 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate.
What is the SMILES notation for 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate?
The canonical SMILES for 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate is CCCOc1c(C)cc(Cl)c(C)c1C(CC)CCSC#N.
What is the InChIKey of 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate?
The InChIKey is VGRAJEWARIHBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNOS/c1-5-8-20-17-12(3)10-15(18)13(4)16(17)14(6-2)7-9-21-11-19/h10,14H,5-9H2,1-4H3.
What are the key properties of 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate?
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate has a molecular weight of 325.91 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentyl thiocyanate is sourced from PubChem (CID 112719427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).