3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate

C19H29NOS — CID 112719238

IUPAC3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
SMILESCOc1c(C(C)(C)C)cc(CCCSC#N)cc1C(C)(C)C
InChIInChI=1S/C19H29NOS/c1-18(2,3)15-11-14(9-8-10-22-13-20)12-16(17(15)21-7)19(4,5)6/h11-12H,8-10H2,1-7H3
InChIKeyUYZHTKIDHCZWBV-UHFFFAOYSA-N
MW319.51 g/mol
LogP5.44
Rot. Bonds5

About 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate

3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate (PubChem CID 112719238) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
PubChem CID112719238
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
SMILESCOc1c(C(C)(C)C)cc(CCCSC#N)cc1C(C)(C)C
InChIInChI=1S/C19H29NOS/c1-18(2,3)15-11-14(9-8-10-22-13-20)12-16(17(15)21-7)19(4,5)6/h11-12H,8-10H2,1-7H3
InChIKeyUYZHTKIDHCZWBV-UHFFFAOYSA-N
XLogP5.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.44
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

1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112719633
2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
CID 83938580
3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide
CID 83938576
1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene
CID 83938595
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
CID 112719246
1-amino-4-(3,5-ditert-butyl-4-methoxyphenyl)butan-2-ol
CID 83938613
3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
CID 112719690
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
2-(3-tert-butyl-4-methoxy-5-methylphenyl)-N-methylethanamine
CID 117343656
3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
CID 21199268
[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719072

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate?
The IUPAC name of 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate (CID 112719238) is 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate is COc1c(C(C)(C)C)cc(CCCSC#N)cc1C(C)(C)C.
What is the InChIKey of 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate?
The InChIKey is UYZHTKIDHCZWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-18(2,3)15-11-14(9-8-10-22-13-20)12-16(17(15)21-7)19(4,5)6/h11-12H,8-10H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate?
3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate has a molecular weight of 319.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate is sourced from PubChem (CID 112719238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).